4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C37H34ClF3N4O3 — CID 88537613

IUPAC4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1/C=C(\Cl)C(F)(F)F.Cc1cc(C2CC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C23H19ClF3NO3.C14H15N3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15;1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h3-12,17-18,20H,1-2H3;2-6,9,11H,7-8H2,1H3,(H,15,16,17)/b19-12-;/t17-,18?,20-;/m0./s1
InChIKeyNKNNLPJUZLPNLR-IGVBEZFKSA-N
MW675.15 g/mol
LogP9.95
Rot. Bonds9

About 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88537613) has the molecular formula C37H34ClF3N4O3 and a molecular weight of 675.15 g/mol. Its IUPAC name is 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88537613
Molecular FormulaC37H34ClF3N4O3
Molecular Weight675.15 g/mol
Exact Mass674.23
IUPAC Name4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1/C=C(\Cl)C(F)(F)F.Cc1cc(C2CC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C23H19ClF3NO3.C14H15N3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15;1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h3-12,17-18,20H,1-2H3;2-6,9,11H,7-8H2,1H3,(H,15,16,17)/b19-12-;/t17-,18?,20-;/m0./s1
InChIKeyNKNNLPJUZLPNLR-IGVBEZFKSA-N
XLogP9.95
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.15
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6440557
[(R)-cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87558401
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87193255
[cyano-(3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate;[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87864896
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate
CID 12783454
[cyano-(3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-3,3,4-trifluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88774655
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54259915
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 123886222
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88537059
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 89157540

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 88537613) is 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1/C=C(\Cl)C(F)(F)F.Cc1cc(C2CC2)nc(Nc2ccccc2)n1.
What is the InChIKey of 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is NKNNLPJUZLPNLR-IGVBEZFKSA-N. The full InChI is InChI=1S/C23H19ClF3NO3.C14H15N3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15;1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h3-12,17-18,20H,1-2H3;2-6,9,11H,7-8H2,1H3,(H,15,16,17)/b19-12-;/t17-,18?,20-;/m0./s1.
What are the key properties of 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 675.15 g/mol, XLogP of 9.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88537613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).