4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine

C18H19ClF5N5O — CID 123435529

IUPAC4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
SMILESCC(Oc1nc(NCc2ccccc2Cl)c(N)c(N2CCC(F)(F)C2)n1)C(F)(F)F
InChIInChI=1S/C18H19ClF5N5O/c1-10(18(22,23)24)30-16-27-14(26-8-11-4-2-3-5-12(11)19)13(25)15(28-16)29-7-6-17(20,21)9-29/h2-5,10H,6-9,25H2,1H3,(H,26,27,28)
InChIKeyQSDPYCAMQMWHOV-UHFFFAOYSA-N
MW451.83 g/mol
LogP4.50
Rot. Bonds6

About 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine

4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine (PubChem CID 123435529) has the molecular formula C18H19ClF5N5O and a molecular weight of 451.83 g/mol. Its IUPAC name is 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
PubChem CID123435529
Molecular FormulaC18H19ClF5N5O
Molecular Weight451.83 g/mol
Exact Mass451.12
IUPAC Name4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
SMILESCC(Oc1nc(NCc2ccccc2Cl)c(N)c(N2CCC(F)(F)C2)n1)C(F)(F)F
InChIInChI=1S/C18H19ClF5N5O/c1-10(18(22,23)24)30-16-27-14(26-8-11-4-2-3-5-12(11)19)13(25)15(28-16)29-7-6-17(20,21)9-29/h2-5,10H,6-9,25H2,1H3,(H,26,27,28)
InChIKeyQSDPYCAMQMWHOV-UHFFFAOYSA-N
XLogP4.50
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.83
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine
CID 163911114
4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine
CID 144802580
6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
CID 123468549
4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine
CID 144802563
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine
CID 167262933
(3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol
CID 137381107
N-[1-[2-[(2-chlorophenyl)methyl]-5-(1,1,1-trifluoropropan-2-yloxy)triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 123574205
1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-4-yl]pyrrolidin-3-ol
CID 123259958
7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine
CID 121401559
N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 121395522
4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine
CID 147423998
N-[1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-(2,2-dimethylpropoxy)pyrimidin-3-ium-4-yl]pyrrolidin-3-yl]acetamide
CID 163727955

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine (CID 123435529) is 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine is CC(Oc1nc(NCc2ccccc2Cl)c(N)c(N2CCC(F)(F)C2)n1)C(F)(F)F.
What is the InChIKey of 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine?
The InChIKey is QSDPYCAMQMWHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF5N5O/c1-10(18(22,23)24)30-16-27-14(26-8-11-4-2-3-5-12(11)19)13(25)15(28-16)29-7-6-17(20,21)9-29/h2-5,10H,6-9,25H2,1H3,(H,26,27,28).
What are the key properties of 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine?
4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine has a molecular weight of 451.83 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine is sourced from PubChem (CID 123435529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).