3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one

C19H19N5O2 — CID 167923290

IUPAC3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1c2c(ncn1Cc1ccc(Oc3ccccc3)nn1)CCNCC2
InChIInChI=1S/C19H19N5O2/c25-19-16-8-10-20-11-9-17(16)21-13-24(19)12-14-6-7-18(23-22-14)26-15-4-2-1-3-5-15/h1-7,13,20H,8-12H2
InChIKeyUFJHQSHUTCRPFG-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.56
Rot. Bonds4

About 3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one

3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one (PubChem CID 167923290) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
PubChem CID167923290
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1c2c(ncn1Cc1ccc(Oc3ccccc3)nn1)CCNCC2
InChIInChI=1S/C19H19N5O2/c25-19-16-8-10-20-11-9-17(16)21-13-24(19)12-14-6-7-18(23-22-14)26-15-4-2-1-3-5-15/h1-7,13,20H,8-12H2
InChIKeyUFJHQSHUTCRPFG-UHFFFAOYSA-N
XLogP1.56
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one (CID 167923290) is 3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one is O=c1c2c(ncn1Cc1ccc(Oc3ccccc3)nn1)CCNCC2.
What is the InChIKey of 3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is UFJHQSHUTCRPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c25-19-16-8-10-20-11-9-17(16)21-13-24(19)12-14-6-7-18(23-22-14)26-15-4-2-1-3-5-15/h1-7,13,20H,8-12H2.
What are the key properties of 3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 349.39 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 167923290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).