4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride

C19H25Cl2N7 — CID 154886739

IUPAC4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
SMILESCl.Cl.Nc1nc2c(c(NCc3nccn3Cc3ccccc3)n1)CCNCC2
InChIInChI=1S/C19H23N7.2ClH/c20-19-24-16-7-9-21-8-6-15(16)18(25-19)23-12-17-22-10-11-26(17)13-14-4-2-1-3-5-14;;/h1-5,10-11,21H,6-9,12-13H2,(H3,20,23,24,25);2*1H
InChIKeyWWERKZFCXXNDON-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.45
Rot. Bonds5

About 4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride

4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride (PubChem CID 154886739) has the molecular formula C19H25Cl2N7 and a molecular weight of 422.36 g/mol. Its IUPAC name is 4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
PubChem CID154886739
Molecular FormulaC19H25Cl2N7
Molecular Weight422.36 g/mol
Exact Mass421.15
IUPAC Name4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
SMILESCl.Cl.Nc1nc2c(c(NCc3nccn3Cc3ccccc3)n1)CCNCC2
InChIInChI=1S/C19H23N7.2ClH/c20-19-24-16-7-9-21-8-6-15(16)18(25-19)23-12-17-22-10-11-26(17)13-14-4-2-1-3-5-14;;/h1-5,10-11,21H,6-9,12-13H2,(H3,20,23,24,25);2*1H
InChIKeyWWERKZFCXXNDON-UHFFFAOYSA-N
XLogP2.45
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride with MolForge

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Related Compounds

4-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 70742409
4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride
CID 154890990
4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
CID 171687034
N-[(1-benzylimidazol-2-yl)methyl]-4-methylpyrimidin-2-amine
CID 45241917
(1-benzylimidazol-2-yl)methanamine;dihydrochloride
CID 13478012
N-[(1-benzylimidazol-2-yl)methyl]ethanamine;hydrochloride
CID 45156296
N'-[(1-benzylimidazol-2-yl)methyl]-N-[2-[(1-benzylimidazol-2-yl)methylamino]ethyl]ethane-1,2-diamine
CID 57206578
4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56895806
4-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
CID 154884775
4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 95885220
N-[(1-benzylimidazol-2-yl)methyl]-6-chloro-2-methylpyrimidin-4-amine
CID 133324117
N-[(1-benzylimidazol-2-yl)methyl]-1-cyclopropylmethanamine
CID 24715628

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
The IUPAC name of 4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride (CID 154886739) is 4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride is Cl.Cl.Nc1nc2c(c(NCc3nccn3Cc3ccccc3)n1)CCNCC2.
What is the InChIKey of 4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
The InChIKey is WWERKZFCXXNDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7.2ClH/c20-19-24-16-7-9-21-8-6-15(16)18(25-19)23-12-17-22-10-11-26(17)13-14-4-2-1-3-5-14;;/h1-5,10-11,21H,6-9,12-13H2,(H3,20,23,24,25);2*1H.
What are the key properties of 4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride has a molecular weight of 422.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 154886739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).