2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine

C19H20ClF3N6 — CID 170641507

IUPAC2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine
SMILESCc1nc(Cl)nc(NCc2ccc(-n3nc(C(F)(F)F)cc3C(C)C)cc2)c1N
InChIInChI=1S/C19H20ClF3N6/c1-10(2)14-8-15(19(21,22)23)28-29(14)13-6-4-12(5-7-13)9-25-17-16(24)11(3)26-18(20)27-17/h4-8,10H,9,24H2,1-3H3,(H,25,26,27)
InChIKeyIYFQGLFYAQTVNB-UHFFFAOYSA-N
MW424.86 g/mol
LogP4.96
Rot. Bonds5

About 2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine

2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine (PubChem CID 170641507) has the molecular formula C19H20ClF3N6 and a molecular weight of 424.86 g/mol. Its IUPAC name is 2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine
PubChem CID170641507
Molecular FormulaC19H20ClF3N6
Molecular Weight424.86 g/mol
Exact Mass424.14
IUPAC Name2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine
SMILESCc1nc(Cl)nc(NCc2ccc(-n3nc(C(F)(F)F)cc3C(C)C)cc2)c1N
InChIInChI=1S/C19H20ClF3N6/c1-10(2)14-8-15(19(21,22)23)28-29(14)13-6-4-12(5-7-13)9-25-17-16(24)11(3)26-18(20)27-17/h4-8,10H,9,24H2,1-3H3,(H,25,26,27)
InChIKeyIYFQGLFYAQTVNB-UHFFFAOYSA-N
XLogP4.96
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine (CID 170641507) is 2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine is Cc1nc(Cl)nc(NCc2ccc(-n3nc(C(F)(F)F)cc3C(C)C)cc2)c1N.
What is the InChIKey of 2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine?
The InChIKey is IYFQGLFYAQTVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N6/c1-10(2)14-8-15(19(21,22)23)28-29(14)13-6-4-12(5-7-13)9-25-17-16(24)11(3)26-18(20)27-17/h4-8,10H,9,24H2,1-3H3,(H,25,26,27).
What are the key properties of 2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine?
2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine has a molecular weight of 424.86 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 170641507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).