2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one

C19H22N6O — CID 50976590

IUPAC2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one
SMILESCc1nc2c(c(NCCn3ncc4ccccc4c3=O)n1)CCNCC2
InChIInChI=1S/C19H22N6O/c1-13-23-17-7-9-20-8-6-16(17)18(24-13)21-10-11-25-19(26)15-5-3-2-4-14(15)12-22-25/h2-5,12,20H,6-11H2,1H3,(H,21,23,24)
InChIKeyJUNFFIHJDNRRDY-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.30
Rot. Bonds4

About 2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one

2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one (PubChem CID 50976590) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one
PubChem CID50976590
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one
SMILESCc1nc2c(c(NCCn3ncc4ccccc4c3=O)n1)CCNCC2
InChIInChI=1S/C19H22N6O/c1-13-23-17-7-9-20-8-6-16(17)18(24-13)21-10-11-25-19(26)15-5-3-2-4-14(15)12-22-25/h2-5,12,20H,6-11H2,1H3,(H,21,23,24)
InChIKeyJUNFFIHJDNRRDY-UHFFFAOYSA-N
XLogP1.30
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one (CID 50976590) is 2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one is Cc1nc2c(c(NCCn3ncc4ccccc4c3=O)n1)CCNCC2.
What is the InChIKey of 2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one?
The InChIKey is JUNFFIHJDNRRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-13-23-17-7-9-20-8-6-16(17)18(24-13)21-10-11-25-19(26)15-5-3-2-4-14(15)12-22-25/h2-5,12,20H,6-11H2,1H3,(H,21,23,24).
What are the key properties of 2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one?
2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one has a molecular weight of 350.43 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]phthalazin-1-one is sourced from PubChem (CID 50976590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).