5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine

C16H18BrN7 — CID 68603118

IUPAC5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine
SMILESCCC(Nc1ncc(Br)c(Nc2cc(C)[nH]n2)n1)c1cccnc1
InChIInChI=1S/C16H18BrN7/c1-3-13(11-5-4-6-18-8-11)20-16-19-9-12(17)15(22-16)21-14-7-10(2)23-24-14/h4-9,13H,3H2,1-2H3,(H3,19,20,21,22,23,24)
InChIKeyJWAPZTDDRODBQK-UHFFFAOYSA-N
MW388.27 g/mol
LogP3.97
Rot. Bonds6

About 5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine

5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 68603118) has the molecular formula C16H18BrN7 and a molecular weight of 388.27 g/mol. Its IUPAC name is 5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine
PubChem CID68603118
Molecular FormulaC16H18BrN7
Molecular Weight388.27 g/mol
Exact Mass387.08
IUPAC Name5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine
SMILESCCC(Nc1ncc(Br)c(Nc2cc(C)[nH]n2)n1)c1cccnc1
InChIInChI=1S/C16H18BrN7/c1-3-13(11-5-4-6-18-8-11)20-16-19-9-12(17)15(22-16)21-14-7-10(2)23-24-14/h4-9,13H,3H2,1-2H3,(H3,19,20,21,22,23,24)
InChIKeyJWAPZTDDRODBQK-UHFFFAOYSA-N
XLogP3.97
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 138105936
5-bromo-N4-(3-cyclopropyl-1H-pyrazol-5-yl)-N2-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine (CID 68603118) is 5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine is CCC(Nc1ncc(Br)c(Nc2cc(C)[nH]n2)n1)c1cccnc1.
What is the InChIKey of 5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is JWAPZTDDRODBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN7/c1-3-13(11-5-4-6-18-8-11)20-16-19-9-12(17)15(22-16)21-14-7-10(2)23-24-14/h4-9,13H,3H2,1-2H3,(H3,19,20,21,22,23,24).
What are the key properties of 5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine?
5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 388.27 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68603118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).