2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C17H25N5S — CID 50981445

IUPAC2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCCCc3scnc3C)n1)CCN(C)CC2
InChIInChI=1S/C17H25N5S/c1-12-16(23-11-19-12)5-4-8-18-17-14-6-9-22(3)10-7-15(14)20-13(2)21-17/h11H,4-10H2,1-3H3,(H,18,20,21)
InChIKeyVKCLPJUEZSYHOY-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.63
Rot. Bonds5

About 2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 50981445) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID50981445
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCCCc3scnc3C)n1)CCN(C)CC2
InChIInChI=1S/C17H25N5S/c1-12-16(23-11-19-12)5-4-8-18-17-14-6-9-22(3)10-7-15(14)20-13(2)21-17/h11H,4-10H2,1-3H3,(H,18,20,21)
InChIKeyVKCLPJUEZSYHOY-UHFFFAOYSA-N
XLogP2.63
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 50981445) is 2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NCCCc3scnc3C)n1)CCN(C)CC2.
What is the InChIKey of 2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is VKCLPJUEZSYHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-12-16(23-11-19-12)5-4-8-18-17-14-6-9-22(3)10-7-15(14)20-13(2)21-17/h11H,4-10H2,1-3H3,(H,18,20,21).
What are the key properties of 2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 331.49 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 50981445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).