4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride

C17H27Cl2N7 — CID 171687034

IUPAC4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
SMILESCN(C)C(CNc1nc(N)nc2c1CCNCC2)c1ccccn1.Cl.Cl
InChIInChI=1S/C17H25N7.2ClH/c1-24(2)15(14-5-3-4-8-20-14)11-21-16-12-6-9-19-10-7-13(12)22-17(18)23-16;;/h3-5,8,15,19H,6-7,9-11H2,1-2H3,(H3,18,21,22,23);2*1H
InChIKeyJUMBIZRMNYWLBK-UHFFFAOYSA-N
MW400.36 g/mol
LogP1.70
Rot. Bonds5

About 4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride

4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride (PubChem CID 171687034) has the molecular formula C17H27Cl2N7 and a molecular weight of 400.36 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
PubChem CID171687034
Molecular FormulaC17H27Cl2N7
Molecular Weight400.36 g/mol
Exact Mass399.17
IUPAC Name4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
SMILESCN(C)C(CNc1nc(N)nc2c1CCNCC2)c1ccccn1.Cl.Cl
InChIInChI=1S/C17H25N7.2ClH/c1-24(2)15(14-5-3-4-8-20-14)11-21-16-12-6-9-19-10-7-13(12)22-17(18)23-16;;/h3-5,8,15,19H,6-7,9-11H2,1-2H3,(H3,18,21,22,23);2*1H
InChIKeyJUMBIZRMNYWLBK-UHFFFAOYSA-N
XLogP1.70
TPSA91.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-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-(diethylamino)-2-(furan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56892633
4-N-[(1-benzylimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
CID 154886739
3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride
CID 154888756
4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 117102470
4-N-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 117102472
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-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
CID 154885577
4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride
CID 154890990
4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56915543
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-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 95872985

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
The IUPAC name of 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) is 4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride is CN(C)C(CNc1nc(N)nc2c1CCNCC2)c1ccccn1.Cl.Cl.
What is the InChIKey of 4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
The InChIKey is JUMBIZRMNYWLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7.2ClH/c1-24(2)15(14-5-3-4-8-20-14)11-21-16-12-6-9-19-10-7-13(12)22-17(18)23-16;;/h3-5,8,15,19H,6-7,9-11H2,1-2H3,(H3,18,21,22,23);2*1H.
What are the key properties of 4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride?
4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride has a molecular weight of 400.36 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 171687034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).