1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one

C18H22N6O — CID 56896727

IUPAC1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one
SMILESCN1CCC(Nc2nc(-c3ccncc3)nc3c2CCNCC3)C1=O
InChIInChI=1S/C18H22N6O/c1-24-11-6-15(18(24)25)22-17-13-4-9-20-10-5-14(13)21-16(23-17)12-2-7-19-8-3-12/h2-3,7-8,15,20H,4-6,9-11H2,1H3,(H,21,22,23)
InChIKeyHELWYDKRTCOYAM-UHFFFAOYSA-N
MW338.42 g/mol
LogP0.87
Rot. Bonds3

About 1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one

1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one (PubChem CID 56896727) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one
PubChem CID56896727
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one
SMILESCN1CCC(Nc2nc(-c3ccncc3)nc3c2CCNCC3)C1=O
InChIInChI=1S/C18H22N6O/c1-24-11-6-15(18(24)25)22-17-13-4-9-20-10-5-14(13)21-16(23-17)12-2-7-19-8-3-12/h2-3,7-8,15,20H,4-6,9-11H2,1H3,(H,21,22,23)
InChIKeyHELWYDKRTCOYAM-UHFFFAOYSA-N
XLogP0.87
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one?
The IUPAC name of 1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one (CID 56896727) is 1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for 1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one?
The canonical SMILES for 1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one is CN1CCC(Nc2nc(-c3ccncc3)nc3c2CCNCC3)C1=O.
What is the InChIKey of 1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one?
The InChIKey is HELWYDKRTCOYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-24-11-6-15(18(24)25)22-17-13-4-9-20-10-5-14(13)21-16(23-17)12-2-7-19-8-3-12/h2-3,7-8,15,20H,4-6,9-11H2,1H3,(H,21,22,23).
What are the key properties of 1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one?
1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one has a molecular weight of 338.42 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 56896727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).