6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine

C18H21F3N4 — CID 134104197

IUPAC6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1/C=C/C(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4/c1-4-14-13(15(22)25-16(23)24-14)9-10-17(2,3)11-5-7-12(8-6-11)18(19,20)21/h5-10H,4H2,1-3H3,(H4,22,23,24,25)/b10-9+
InChIKeyVXZGINZJZQHBHM-MDZDMXLPSA-N
MW350.39 g/mol
LogP4.21
Rot. Bonds4

About 6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine

6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine (PubChem CID 134104197) has the molecular formula C18H21F3N4 and a molecular weight of 350.39 g/mol. Its IUPAC name is 6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine
PubChem CID134104197
Molecular FormulaC18H21F3N4
Molecular Weight350.39 g/mol
Exact Mass350.17
IUPAC Name6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1/C=C/C(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4/c1-4-14-13(15(22)25-16(23)24-14)9-10-17(2,3)11-5-7-12(8-6-11)18(19,20)21/h5-10H,4H2,1-3H3,(H4,22,23,24,25)/b10-9+
InChIKeyVXZGINZJZQHBHM-MDZDMXLPSA-N
XLogP4.21
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-5-[(Z)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine
CID 67725562
6-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 10265764
5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine
CID 1214841
6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 1214887
6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine
CID 56695540
6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine
CID 90898420
6-ethyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 10062289
6-ethyl-5-[3-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]but-1-ynyl]pyrimidine-2,4-diamine
CID 134125725
5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine
CID 21467989
N-[4-(ethylamino)-6-methyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidin-2-yl]-2-methylpropanamide
CID 134104191
5-(4-chlorophenyl)-6-propan-2-ylpyrimidine-2,4-diamine;6-ethyl-5-(4-methoxyphenyl)pyrimidine-2,4-diamine;6-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;6-propyl-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 160819365
5-ethylpyrimido[4,5-d]pyrimidine-2,4,7-triamine
CID 91620948

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine (CID 134104197) is 6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1/C=C/C(C)(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine?
The InChIKey is VXZGINZJZQHBHM-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H21F3N4/c1-4-14-13(15(22)25-16(23)24-14)9-10-17(2,3)11-5-7-12(8-6-11)18(19,20)21/h5-10H,4H2,1-3H3,(H4,22,23,24,25)/b10-9+.
What are the key properties of 6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine?
6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine has a molecular weight of 350.39 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[(E)-3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134104197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).