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

C20H23ClN8O — CID 122182199

IUPAC2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(1-methoxypropan-2-yl)-1H-pyrazol-3-yl]-2-N-methylpyrimidine-2,4-diamine
SMILESCOCC(C)c1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1
InChIInChI=1S/C20H23ClN8O/c1-12(10-30-3)15-8-17(28-27-15)25-16-6-7-22-20(26-16)29(2)9-13-4-5-14-19(18(13)21)24-11-23-14/h4-8,11-12H,9-10H2,1-3H3,(H,23,24)(H2,22,25,26,27,28)
InChIKeySIXQNSLYMZXLPF-UHFFFAOYSA-N
MW426.91 g/mol
LogP3.86
Rot. Bonds8

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

2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(1-methoxypropan-2-yl)-1H-pyrazol-3-yl]-2-N-methylpyrimidine-2,4-diamine (PubChem CID 122182199) has the molecular formula C20H23ClN8O and a molecular weight of 426.91 g/mol. Its IUPAC name is 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(1-methoxypropan-2-yl)-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-(1-methoxypropan-2-yl)-1H-pyrazol-3-yl]-2-N-methylpyrimidine-2,4-diamine
PubChem CID122182199
Molecular FormulaC20H23ClN8O
Molecular Weight426.91 g/mol
Exact Mass426.17
IUPAC Name2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(1-methoxypropan-2-yl)-1H-pyrazol-3-yl]-2-N-methylpyrimidine-2,4-diamine
SMILESCOCC(C)c1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1
InChIInChI=1S/C20H23ClN8O/c1-12(10-30-3)15-8-17(28-27-15)25-16-6-7-22-20(26-16)29(2)9-13-4-5-14-19(18(13)21)24-11-23-14/h4-8,11-12H,9-10H2,1-3H3,(H,23,24)(H2,22,25,26,27,28)
InChIKeySIXQNSLYMZXLPF-UHFFFAOYSA-N
XLogP3.86
TPSA107.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(1-methoxypropan-2-yl)-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-(1-methoxypropan-2-yl)-1H-pyrazol-3-yl]-2-N-methylpyrimidine-2,4-diamine (CID 122182199) is 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(1-methoxypropan-2-yl)-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-(1-methoxypropan-2-yl)-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-(1-methoxypropan-2-yl)-1H-pyrazol-3-yl]-2-N-methylpyrimidine-2,4-diamine is COCC(C)c1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1.
What is the InChIKey of 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(1-methoxypropan-2-yl)-1H-pyrazol-3-yl]-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is SIXQNSLYMZXLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN8O/c1-12(10-30-3)15-8-17(28-27-15)25-16-6-7-22-20(26-16)29(2)9-13-4-5-14-19(18(13)21)24-11-23-14/h4-8,11-12H,9-10H2,1-3H3,(H,23,24)(H2,22,25,26,27,28).
What are the key properties of 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(1-methoxypropan-2-yl)-1H-pyrazol-3-yl]-2-N-methylpyrimidine-2,4-diamine?
2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(1-methoxypropan-2-yl)-1H-pyrazol-3-yl]-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 426.91 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(1-methoxypropan-2-yl)-1H-pyrazol-3-yl]-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 122182199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).