N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C15H20ClN5S — CID 56897170

IUPACN-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCCc3nc(C)c(Cl)s3)n1)CCNCC2
InChIInChI=1S/C15H20ClN5S/c1-9-14(16)22-13(19-9)5-8-18-15-11-3-6-17-7-4-12(11)20-10(2)21-15/h17H,3-8H2,1-2H3,(H,18,20,21)
InChIKeyMUQSPLRMXPXHNU-UHFFFAOYSA-N
MW337.88 g/mol
LogP2.55
Rot. Bonds4

About N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56897170) has the molecular formula C15H20ClN5S and a molecular weight of 337.88 g/mol. Its IUPAC name is N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56897170
Molecular FormulaC15H20ClN5S
Molecular Weight337.88 g/mol
Exact Mass337.11
IUPAC NameN-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCCc3nc(C)c(Cl)s3)n1)CCNCC2
InChIInChI=1S/C15H20ClN5S/c1-9-14(16)22-13(19-9)5-8-18-15-11-3-6-17-7-4-12(11)20-10(2)21-15/h17H,3-8H2,1-2H3,(H,18,20,21)
InChIKeyMUQSPLRMXPXHNU-UHFFFAOYSA-N
XLogP2.55
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56897170) is N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NCCc3nc(C)c(Cl)s3)n1)CCNCC2.
What is the InChIKey of N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is MUQSPLRMXPXHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5S/c1-9-14(16)22-13(19-9)5-8-18-15-11-3-6-17-7-4-12(11)20-10(2)21-15/h17H,3-8H2,1-2H3,(H,18,20,21).
What are the key properties of N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 337.88 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56897170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).