6-N-(1H-benzimidazol-2-ylmethyl)-4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine

C20H21N7 — CID 117087712

IUPAC6-N-(1H-benzimidazol-2-ylmethyl)-4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine
SMILESCN(C)c1cccc(Nc2cc(NCc3nc4ccccc4[nH]3)ncn2)c1
InChIInChI=1S/C20H21N7/c1-27(2)15-7-5-6-14(10-15)24-19-11-18(22-13-23-19)21-12-20-25-16-8-3-4-9-17(16)26-20/h3-11,13H,12H2,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyBKDPVHZLZIRFTC-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.77
Rot. Bonds6

About 6-N-(1H-benzimidazol-2-ylmethyl)-4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine

6-N-(1H-benzimidazol-2-ylmethyl)-4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine (PubChem CID 117087712) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is 6-N-(1H-benzimidazol-2-ylmethyl)-4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1H-benzimidazol-2-ylmethyl)-4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine
PubChem CID117087712
Molecular FormulaC20H21N7
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name6-N-(1H-benzimidazol-2-ylmethyl)-4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine
SMILESCN(C)c1cccc(Nc2cc(NCc3nc4ccccc4[nH]3)ncn2)c1
InChIInChI=1S/C20H21N7/c1-27(2)15-7-5-6-14(10-15)24-19-11-18(22-13-23-19)21-12-20-25-16-8-3-4-9-17(16)26-20/h3-11,13H,12H2,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyBKDPVHZLZIRFTC-UHFFFAOYSA-N
XLogP3.77
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine (CID 117087712) is 6-N-(1H-benzimidazol-2-ylmethyl)-4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1H-benzimidazol-2-ylmethyl)-4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1H-benzimidazol-2-ylmethyl)-4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine is CN(C)c1cccc(Nc2cc(NCc3nc4ccccc4[nH]3)ncn2)c1.
What is the InChIKey of 6-N-(1H-benzimidazol-2-ylmethyl)-4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine?
The InChIKey is BKDPVHZLZIRFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7/c1-27(2)15-7-5-6-14(10-15)24-19-11-18(22-13-23-19)21-12-20-25-16-8-3-4-9-17(16)26-20/h3-11,13H,12H2,1-2H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 6-N-(1H-benzimidazol-2-ylmethyl)-4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine?
6-N-(1H-benzimidazol-2-ylmethyl)-4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine has a molecular weight of 359.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1H-benzimidazol-2-ylmethyl)-4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 117087712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).