2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C19H27N5S — CID 50980827

IUPAC2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NC(C)c3nc4c(s3)CCCC4)n1)CCN(C)CC2
InChIInChI=1S/C19H27N5S/c1-12(19-23-16-6-4-5-7-17(16)25-19)20-18-14-8-10-24(3)11-9-15(14)21-13(2)22-18/h12H,4-11H2,1-3H3,(H,20,21,22)
InChIKeyINHLZSGZMNBFQC-UHFFFAOYSA-N
MW357.53 g/mol
LogP3.32
Rot. Bonds3

About 2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 50980827) has the molecular formula C19H27N5S and a molecular weight of 357.53 g/mol. Its IUPAC name is 2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID50980827
Molecular FormulaC19H27N5S
Molecular Weight357.53 g/mol
Exact Mass357.20
IUPAC Name2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NC(C)c3nc4c(s3)CCCC4)n1)CCN(C)CC2
InChIInChI=1S/C19H27N5S/c1-12(19-23-16-6-4-5-7-17(16)25-19)20-18-14-8-10-24(3)11-9-15(14)21-13(2)22-18/h12H,4-11H2,1-3H3,(H,20,21,22)
InChIKeyINHLZSGZMNBFQC-UHFFFAOYSA-N
XLogP3.32
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 50980827) is 2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NC(C)c3nc4c(s3)CCCC4)n1)CCN(C)CC2.
What is the InChIKey of 2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is INHLZSGZMNBFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S/c1-12(19-23-16-6-4-5-7-17(16)25-19)20-18-14-8-10-24(3)11-9-15(14)21-13(2)22-18/h12H,4-11H2,1-3H3,(H,20,21,22).
What are the key properties of 2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 357.53 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 50980827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).