2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C20H24N6 — CID 56903766

IUPAC2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCn1c(CNc2nc(C3CC3)nc3c2CCNCC3)nc2ccccc21
InChIInChI=1S/C20H24N6/c1-26-17-5-3-2-4-16(17)23-18(26)12-22-20-14-8-10-21-11-9-15(14)24-19(25-20)13-6-7-13/h2-5,13,21H,6-12H2,1H3,(H,22,24,25)
InChIKeyOWONBCCOCNOZAX-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.54
Rot. Bonds4

About 2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56903766) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56903766
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC Name2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCn1c(CNc2nc(C3CC3)nc3c2CCNCC3)nc2ccccc21
InChIInChI=1S/C20H24N6/c1-26-17-5-3-2-4-16(17)23-18(26)12-22-20-14-8-10-21-11-9-15(14)24-19(25-20)13-6-7-13/h2-5,13,21H,6-12H2,1H3,(H,22,24,25)
InChIKeyOWONBCCOCNOZAX-UHFFFAOYSA-N
XLogP2.54
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopropyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56894266
1-methyl-2-(piperidin-4-ylmethyl)benzimidazole;hydrochloride
CID 171779762
N-[(1-methylbenzimidazol-2-yl)methyl]oxan-4-amine
CID 63001270
(1S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 95177731
2-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 974484
2-cyclopropyl-6-[(1-methylbenzimidazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862304
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 133466669
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
CID 154888904
1-methyl-2-(1,4,7-triazonan-1-ylmethyl)benzimidazole
CID 70105474
3-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]propan-1-amine
CID 115639506
N-[(1-methylbenzimidazol-2-yl)methyl]-1,3-thiazol-2-amine
CID 78911712
N-[(1-methylbenzimidazol-2-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 167791140

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56903766) is 2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cn1c(CNc2nc(C3CC3)nc3c2CCNCC3)nc2ccccc21.
What is the InChIKey of 2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is OWONBCCOCNOZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6/c1-26-17-5-3-2-4-16(17)23-18(26)12-22-20-14-8-10-21-11-9-15(14)24-19(25-20)13-6-7-13/h2-5,13,21H,6-12H2,1H3,(H,22,24,25).
What are the key properties of 2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 348.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56903766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).