2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine

C19H19ClN8 — CID 71528975

IUPAC2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine
SMILESCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C19H19ClN8/c1-28(9-12-4-5-13-18(17(12)20)23-10-22-13)19-21-7-6-15(25-19)24-16-8-14(26-27-16)11-2-3-11/h4-8,10-11H,2-3,9H2,1H3,(H,22,23)(H2,21,24,25,26,27)
InChIKeyLDWBULFGVRAVMR-UHFFFAOYSA-N
MW394.87 g/mol
LogP3.99
Rot. Bonds6

About 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine

2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine (PubChem CID 71528975) has the molecular formula C19H19ClN8 and a molecular weight of 394.87 g/mol. Its IUPAC name is 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine
PubChem CID71528975
Molecular FormulaC19H19ClN8
Molecular Weight394.87 g/mol
Exact Mass394.14
IUPAC Name2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine
SMILESCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C19H19ClN8/c1-28(9-12-4-5-13-18(17(12)20)23-10-22-13)19-21-7-6-15(25-19)24-16-8-14(26-27-16)11-2-3-11/h4-8,10-11H,2-3,9H2,1H3,(H,22,23)(H2,21,24,25,26,27)
InChIKeyLDWBULFGVRAVMR-UHFFFAOYSA-N
XLogP3.99
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine (CID 71528975) is 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine is CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is LDWBULFGVRAVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN8/c1-28(9-12-4-5-13-18(17(12)20)23-10-22-13)19-21-7-6-15(25-19)24-16-8-14(26-27-16)11-2-3-11/h4-8,10-11H,2-3,9H2,1H3,(H,22,23)(H2,21,24,25,26,27).
What are the key properties of 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine?
2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 394.87 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 71528975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).