4-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C16H18N8S — CID 56884765

IUPAC4-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCc3csc(-c4cnccn4)n3)n1)CCNCC2
InChIInChI=1S/C16H18N8S/c17-16-23-12-2-4-18-3-1-11(12)14(24-16)21-7-10-9-25-15(22-10)13-8-19-5-6-20-13/h5-6,8-9,18H,1-4,7H2,(H3,17,21,23,24)
InChIKeyAZMJVRZKMFEWDY-UHFFFAOYSA-N
MW354.44 g/mol
LogP1.27
Rot. Bonds4

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

4-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56884765) has the molecular formula C16H18N8S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56884765
Molecular FormulaC16H18N8S
Molecular Weight354.44 g/mol
Exact Mass354.14
IUPAC Name4-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCc3csc(-c4cnccn4)n3)n1)CCNCC2
InChIInChI=1S/C16H18N8S/c17-16-23-12-2-4-18-3-1-11(12)14(24-16)21-7-10-9-25-15(22-10)13-8-19-5-6-20-13/h5-6,8-9,18H,1-4,7H2,(H3,17,21,23,24)
InChIKeyAZMJVRZKMFEWDY-UHFFFAOYSA-N
XLogP1.27
TPSA114.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56884765) is 4-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is Nc1nc2c(c(NCc3csc(-c4cnccn4)n3)n1)CCNCC2.
What is the InChIKey of 4-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is AZMJVRZKMFEWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8S/c17-16-23-12-2-4-18-3-1-11(12)14(24-16)21-7-10-9-25-15(22-10)13-8-19-5-6-20-13/h5-6,8-9,18H,1-4,7H2,(H3,17,21,23,24).
What are the key properties of 4-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 354.44 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56884765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).