N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride

C17H21Cl2N5S — CID 154888904

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
SMILESCc1nc2c(c(NCc3nc4ccccc4s3)n1)CCNCC2.Cl.Cl
InChIInChI=1S/C17H19N5S.2ClH/c1-11-20-13-7-9-18-8-6-12(13)17(21-11)19-10-16-22-14-4-2-3-5-15(14)23-16;;/h2-5,18H,6-10H2,1H3,(H,19,20,21);2*1H
InChIKeyVPEYIDBAXSLVSB-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.54
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride

N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride (PubChem CID 154888904) has the molecular formula C17H21Cl2N5S and a molecular weight of 398.36 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
PubChem CID154888904
Molecular FormulaC17H21Cl2N5S
Molecular Weight398.36 g/mol
Exact Mass397.09
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
SMILESCc1nc2c(c(NCc3nc4ccccc4s3)n1)CCNCC2.Cl.Cl
InChIInChI=1S/C17H19N5S.2ClH/c1-11-20-13-7-9-18-8-6-12(13)17(21-11)19-10-16-22-14-4-2-3-5-15(14)23-16;;/h2-5,18H,6-10H2,1H3,(H,19,20,21);2*1H
InChIKeyVPEYIDBAXSLVSB-UHFFFAOYSA-N
XLogP3.54
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115145292
N-[(4-bromophenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115145286
N-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 50975842
N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56909048
2-methyl-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 70747193
N-(1,3-benzothiazol-2-ylmethyl)-4-(2-methoxyethyl)piperidin-4-amine
CID 136558932
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline
CID 107573635
N-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethylcyclopentan-1-amine
CID 80692058
2-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56903766
4-(1,3-benzothiazol-2-ylmethyl)piperidin-4-ol
CID 79818430
2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one
CID 50976590
N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline
CID 60678883

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride (CID 154888904) is N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride is Cc1nc2c(c(NCc3nc4ccccc4s3)n1)CCNCC2.Cl.Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The InChIKey is VPEYIDBAXSLVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S.2ClH/c1-11-20-13-7-9-18-8-6-12(13)17(21-11)19-10-16-22-14-4-2-3-5-15(14)23-16;;/h2-5,18H,6-10H2,1H3,(H,19,20,21);2*1H.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride has a molecular weight of 398.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride is sourced from PubChem (CID 154888904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).