3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride

C18H26Cl2N6O — CID 154888756

IUPAC3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride
SMILESCN(C)C(=O)c1cccc(CNc2nc(N)nc3c2CCNCC3)c1.Cl.Cl
InChIInChI=1S/C18H24N6O.2ClH/c1-24(2)17(25)13-5-3-4-12(10-13)11-21-16-14-6-8-20-9-7-15(14)22-18(19)23-16;;/h3-5,10,20H,6-9,11H2,1-2H3,(H3,19,21,22,23);2*1H
InChIKeyNARKBHJRTKIDQE-UHFFFAOYSA-N
MW413.35 g/mol
LogP1.90
Rot. Bonds4

About 3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride

3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride (PubChem CID 154888756) has the molecular formula C18H26Cl2N6O and a molecular weight of 413.35 g/mol. Its IUPAC name is 3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride.

Molecular Properties

Compound Name3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride
PubChem CID154888756
Molecular FormulaC18H26Cl2N6O
Molecular Weight413.35 g/mol
Exact Mass412.15
IUPAC Name3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride
SMILESCN(C)C(=O)c1cccc(CNc2nc(N)nc3c2CCNCC3)c1.Cl.Cl
InChIInChI=1S/C18H24N6O.2ClH/c1-24(2)17(25)13-5-3-4-12(10-13)11-21-16-14-6-8-20-9-7-15(14)22-18(19)23-16;;/h3-5,10,20H,6-9,11H2,1-2H3,(H3,19,21,22,23);2*1H
InChIKeyNARKBHJRTKIDQE-UHFFFAOYSA-N
XLogP1.90
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride?
The IUPAC name of 3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride (CID 154888756) is 3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride.
What is the SMILES notation for 3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride?
The canonical SMILES for 3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride is CN(C)C(=O)c1cccc(CNc2nc(N)nc3c2CCNCC3)c1.Cl.Cl.
What is the InChIKey of 3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride?
The InChIKey is NARKBHJRTKIDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O.2ClH/c1-24(2)17(25)13-5-3-4-12(10-13)11-21-16-14-6-8-20-9-7-15(14)22-18(19)23-16;;/h3-5,10,20H,6-9,11H2,1-2H3,(H3,19,21,22,23);2*1H.
What are the key properties of 3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride?
3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride has a molecular weight of 413.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]-N,N-dimethylbenzamide;dihydrochloride is sourced from PubChem (CID 154888756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).