4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide

C20H23N7O — CID 91553873

IUPAC4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide
SMILESCCn1c(C(C#N)c2nc(NC(=O)CCCN)ncc2C)nc2ccccc21
InChIInChI=1S/C20H23N7O/c1-3-27-16-8-5-4-7-15(16)24-19(27)14(11-22)18-13(2)12-23-20(26-18)25-17(28)9-6-10-21/h4-5,7-8,12,14H,3,6,9-10,21H2,1-2H3,(H,23,25,26,28)
InChIKeyRXPJOTQMHORVNS-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.49
Rot. Bonds7

About 4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide

4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide (PubChem CID 91553873) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide.

Molecular Properties

Compound Name4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide
PubChem CID91553873
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide
SMILESCCn1c(C(C#N)c2nc(NC(=O)CCCN)ncc2C)nc2ccccc21
InChIInChI=1S/C20H23N7O/c1-3-27-16-8-5-4-7-15(16)24-19(27)14(11-22)18-13(2)12-23-20(26-18)25-17(28)9-6-10-21/h4-5,7-8,12,14H,3,6,9-10,21H2,1-2H3,(H,23,25,26,28)
InChIKeyRXPJOTQMHORVNS-UHFFFAOYSA-N
XLogP2.49
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]cyclopentanecarboxamide
CID 91421437
(4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide
CID 90892634
2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1-ethylbenzimidazol-2-yl)acetonitrile
CID 91456192
2-(1-ethylbenzimidazol-2-yl)-2-[5-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 11372893
2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile
CID 91483002
7-amino-N-(1-ethylbenzimidazol-2-yl)heptanamide
CID 119678504
4-amino-N-[2-(1-ethylbenzimidazol-2-yl)ethyl]butanamide;dihydrochloride
CID 119866341
N-[1-(1-ethylbenzimidazol-2-yl)ethyl]pentanamide
CID 60597479
7-amino-N-[2-(1-ethylbenzimidazol-2-yl)ethyl]heptanamide
CID 119866274
4-amino-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]pentanamide
CID 120565069
2-amino-N-(1-ethylbenzimidazol-2-yl)acetamide;hydrochloride
CID 119265457
N-(2-aminoethyl)-3-(2-propan-2-ylbenzimidazol-1-yl)propanamide
CID 82150212

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide?
The IUPAC name of 4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide (CID 91553873) is 4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide.
What is the SMILES notation for 4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide?
The canonical SMILES for 4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide is CCn1c(C(C#N)c2nc(NC(=O)CCCN)ncc2C)nc2ccccc21.
What is the InChIKey of 4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide?
The InChIKey is RXPJOTQMHORVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c1-3-27-16-8-5-4-7-15(16)24-19(27)14(11-22)18-13(2)12-23-20(26-18)25-17(28)9-6-10-21/h4-5,7-8,12,14H,3,6,9-10,21H2,1-2H3,(H,23,25,26,28).
What are the key properties of 4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide?
4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide has a molecular weight of 377.45 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide is sourced from PubChem (CID 91553873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).