2-benzyl-N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride

C22H25ClN4O — CID 73355004

IUPAC2-benzyl-N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
SMILESCOc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1.Cl
InChIInChI=1S/C22H24N4O.ClH/c1-27-18-9-5-8-17(15-18)24-22-19-10-12-23-13-11-20(19)25-21(26-22)14-16-6-3-2-4-7-16;/h2-9,15,23H,10-14H2,1H3,(H,24,25,26);1H
InChIKeyNFVRIUBTRSCFPB-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.93
Rot. Bonds5

About 2-benzyl-N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride

2-benzyl-N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride (PubChem CID 73355004) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 2-benzyl-N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-benzyl-N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
PubChem CID73355004
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name2-benzyl-N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
SMILESCOc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1.Cl
InChIInChI=1S/C22H24N4O.ClH/c1-27-18-9-5-8-17(15-18)24-22-19-10-12-23-13-11-20(19)25-21(26-22)14-16-6-3-2-4-7-16;/h2-9,15,23H,10-14H2,1H3,(H,24,25,26);1H
InChIKeyNFVRIUBTRSCFPB-UHFFFAOYSA-N
XLogP3.93
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The IUPAC name of 2-benzyl-N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride (CID 73355004) is 2-benzyl-N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride.
What is the SMILES notation for 2-benzyl-N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The canonical SMILES for 2-benzyl-N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride is COc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1.Cl.
What is the InChIKey of 2-benzyl-N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The InChIKey is NFVRIUBTRSCFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.ClH/c1-27-18-9-5-8-17(15-18)24-22-19-10-12-23-13-11-20(19)25-21(26-22)14-16-6-3-2-4-7-16;/h2-9,15,23H,10-14H2,1H3,(H,24,25,26);1H.
What are the key properties of 2-benzyl-N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
2-benzyl-N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride has a molecular weight of 396.92 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride is sourced from PubChem (CID 73355004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).