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

C19H21N5S — CID 56913791

IUPAC2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCC(Nc1nc(-c2ccccc2)nc2c1CCNCC2)c1nccs1
InChIInChI=1S/C19H21N5S/c1-13(19-21-11-12-25-19)22-18-15-7-9-20-10-8-16(15)23-17(24-18)14-5-3-2-4-6-14/h2-6,11-13,20H,7-10H2,1H3,(H,22,23,24)
InChIKeyJQKIDBOQEPTRNK-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.46
Rot. Bonds4

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

2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56913791) has the molecular formula C19H21N5S and a molecular weight of 351.48 g/mol. Its IUPAC name is 2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56913791
Molecular FormulaC19H21N5S
Molecular Weight351.48 g/mol
Exact Mass351.15
IUPAC Name2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCC(Nc1nc(-c2ccccc2)nc2c1CCNCC2)c1nccs1
InChIInChI=1S/C19H21N5S/c1-13(19-21-11-12-25-19)22-18-15-7-9-20-10-8-16(15)23-17(24-18)14-5-3-2-4-6-14/h2-6,11-13,20H,7-10H2,1H3,(H,22,23,24)
InChIKeyJQKIDBOQEPTRNK-UHFFFAOYSA-N
XLogP3.46
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56913791) is 2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CC(Nc1nc(-c2ccccc2)nc2c1CCNCC2)c1nccs1.
What is the InChIKey of 2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is JQKIDBOQEPTRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5S/c1-13(19-21-11-12-25-19)22-18-15-7-9-20-10-8-16(15)23-17(24-18)14-5-3-2-4-6-14/h2-6,11-13,20H,7-10H2,1H3,(H,22,23,24).
What are the key properties of 2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 351.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56913791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).