6-N-[2-(4-methoxyphenyl)ethyl]-4-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4,6-triamine

C21H23N7O — CID 117093415

IUPAC6-N-[2-(4-methoxyphenyl)ethyl]-4-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4,6-triamine
SMILESCOc1ccc(CCNc2cc(Nc3nc4ccccc4n3C)nc(N)n2)cc1
InChIInChI=1S/C21H23N7O/c1-28-17-6-4-3-5-16(17)24-21(28)27-19-13-18(25-20(22)26-19)23-12-11-14-7-9-15(29-2)10-8-14/h3-10,13H,11-12H2,1-2H3,(H4,22,23,24,25,26,27)
InChIKeyGCXDLNMWHMYVBH-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.35
Rot. Bonds7

About 6-N-[2-(4-methoxyphenyl)ethyl]-4-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4,6-triamine

6-N-[2-(4-methoxyphenyl)ethyl]-4-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4,6-triamine (PubChem CID 117093415) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 6-N-[2-(4-methoxyphenyl)ethyl]-4-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[2-(4-methoxyphenyl)ethyl]-4-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4,6-triamine
PubChem CID117093415
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name6-N-[2-(4-methoxyphenyl)ethyl]-4-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4,6-triamine
SMILESCOc1ccc(CCNc2cc(Nc3nc4ccccc4n3C)nc(N)n2)cc1
InChIInChI=1S/C21H23N7O/c1-28-17-6-4-3-5-16(17)24-21(28)27-19-13-18(25-20(22)26-19)23-12-11-14-7-9-15(29-2)10-8-14/h3-10,13H,11-12H2,1-2H3,(H4,22,23,24,25,26,27)
InChIKeyGCXDLNMWHMYVBH-UHFFFAOYSA-N
XLogP3.35
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112874289
4-[2-[[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenol
CID 117082432
4-N-(4-methoxyphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874321
N-[2-(4-methoxyphenyl)ethyl]-2-[(1-methylbenzimidazol-2-yl)amino]-1,3-thiazole-5-carboxamide
CID 117092091
6-N-methyl-4-N-(2-phenylethyl)pyrimidine-2,4,6-triamine
CID 80777642
N-[(2,5-dimethoxyphenyl)methyl]-1-methylbenzimidazol-2-amine
CID 937758
2-N,3-N-bis[2-(4-methoxyphenyl)ethyl]quinoxaline-2,3-diamine
CID 1023772
2-[3-(4-methoxyphenyl)propyl]-1-methylbenzimidazole
CID 11737586
4-N-[2-(4-fluorophenyl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874009
4-N-tert-butyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-phenylpyrimidine-4,6-diamine
CID 112881490
4-N-(4-chloro-2-methylphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874314
4-[2-[[2-amino-6-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 117087556

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(4-methoxyphenyl)ethyl]-4-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4,6-triamine?
The IUPAC name of 6-N-[2-(4-methoxyphenyl)ethyl]-4-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4,6-triamine (CID 117093415) is 6-N-[2-(4-methoxyphenyl)ethyl]-4-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 6-N-[2-(4-methoxyphenyl)ethyl]-4-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 6-N-[2-(4-methoxyphenyl)ethyl]-4-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4,6-triamine is COc1ccc(CCNc2cc(Nc3nc4ccccc4n3C)nc(N)n2)cc1.
What is the InChIKey of 6-N-[2-(4-methoxyphenyl)ethyl]-4-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4,6-triamine?
The InChIKey is GCXDLNMWHMYVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-28-17-6-4-3-5-16(17)24-21(28)27-19-13-18(25-20(22)26-19)23-12-11-14-7-9-15(29-2)10-8-14/h3-10,13H,11-12H2,1-2H3,(H4,22,23,24,25,26,27).
What are the key properties of 6-N-[2-(4-methoxyphenyl)ethyl]-4-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4,6-triamine?
6-N-[2-(4-methoxyphenyl)ethyl]-4-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4,6-triamine has a molecular weight of 389.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(4-methoxyphenyl)ethyl]-4-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 117093415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).