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

C16H23N5S — CID 56881672

IUPACN-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCCc1nc(C)c(CNc2ncnc3c2CCNCC3)s1
InChIInChI=1S/C16H23N5S/c1-3-4-15-21-11(2)14(22-15)9-18-16-12-5-7-17-8-6-13(12)19-10-20-16/h10,17H,3-9H2,1-2H3,(H,18,19,20)
InChIKeyFTWVUYCQHAWZKU-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.49
Rot. Bonds5

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

N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56881672) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56881672
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC NameN-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCCc1nc(C)c(CNc2ncnc3c2CCNCC3)s1
InChIInChI=1S/C16H23N5S/c1-3-4-15-21-11(2)14(22-15)9-18-16-12-5-7-17-8-6-13(12)19-10-20-16/h10,17H,3-9H2,1-2H3,(H,18,19,20)
InChIKeyFTWVUYCQHAWZKU-UHFFFAOYSA-N
XLogP2.49
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56881672) is N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCCc1nc(C)c(CNc2ncnc3c2CCNCC3)s1.
What is the InChIKey of N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is FTWVUYCQHAWZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S/c1-3-4-15-21-11(2)14(22-15)9-18-16-12-5-7-17-8-6-13(12)19-10-20-16/h10,17H,3-9H2,1-2H3,(H,18,19,20).
What are the key properties of N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 317.46 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56881672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).