4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol

C15H17N3O — CID 155901005

IUPAC4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol
SMILESCc1nc2c(c(-c3ccc(O)cc3)n1)CCNCC2
InChIInChI=1S/C15H17N3O/c1-10-17-14-7-9-16-8-6-13(14)15(18-10)11-2-4-12(19)5-3-11/h2-5,16,19H,6-9H2,1H3
InChIKeyXXSACRKDGUYRIB-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.85
Rot. Bonds1

About 4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol

4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol (PubChem CID 155901005) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol.

Molecular Properties

Compound Name4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol
PubChem CID155901005
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol
SMILESCc1nc2c(c(-c3ccc(O)cc3)n1)CCNCC2
InChIInChI=1S/C15H17N3O/c1-10-17-14-7-9-16-8-6-13(14)15(18-10)11-2-4-12(19)5-3-11/h2-5,16,19H,6-9H2,1H3
InChIKeyXXSACRKDGUYRIB-UHFFFAOYSA-N
XLogP1.85
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol?
The IUPAC name of 4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol (CID 155901005) is 4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol.
What is the SMILES notation for 4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol?
The canonical SMILES for 4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol is Cc1nc2c(c(-c3ccc(O)cc3)n1)CCNCC2.
What is the InChIKey of 4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol?
The InChIKey is XXSACRKDGUYRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-10-17-14-7-9-16-8-6-13(14)15(18-10)11-2-4-12(19)5-3-11/h2-5,16,19H,6-9H2,1H3.
What are the key properties of 4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol?
4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol has a molecular weight of 255.32 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol is sourced from PubChem (CID 155901005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).