2-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C16H19N3 — CID 25070581

IUPAC2-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIInChI=1S/C16H19N3/c1-12-2-4-13(5-3-12)10-16-18-11-14-6-8-17-9-7-15(14)19-16/h2-5,11,17H,6-10H2,1H3
InChIKeyDKUNOOHPVPVBLY-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.06
Rot. Bonds2

About 2-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 25070581) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID25070581
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIInChI=1S/C16H19N3/c1-12-2-4-13(5-3-12)10-16-18-11-14-6-8-17-9-7-15(14)19-16/h2-5,11,17H,6-10H2,1H3
InChIKeyDKUNOOHPVPVBLY-UHFFFAOYSA-N
XLogP2.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 25070581) is 2-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is Cc1ccc(Cc2ncc3c(n2)CCNCC3)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is DKUNOOHPVPVBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-12-2-4-13(5-3-12)10-16-18-11-14-6-8-17-9-7-15(14)19-16/h2-5,11,17H,6-10H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 253.35 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 25070581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).