2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one

C23H26N6O2 — CID 22139600

IUPAC2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(N2CCCC2=O)c1=O
InChIInChI=1S/C23H26N6O2/c1-28-22(31)21(29-13-5-8-19(29)30)20(17-9-11-25-12-10-17)27-23(28)26-15-18(24)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-15,24H2,1H3,(H,26,27)
InChIKeySKYLPSBHTPSOLC-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.95
Rot. Bonds7

About 2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one

2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 22139600) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one
PubChem CID22139600
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(N2CCCC2=O)c1=O
InChIInChI=1S/C23H26N6O2/c1-28-22(31)21(29-13-5-8-19(29)30)20(17-9-11-25-12-10-17)27-23(28)26-15-18(24)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-15,24H2,1H3,(H,26,27)
InChIKeySKYLPSBHTPSOLC-UHFFFAOYSA-N
XLogP1.95
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one (CID 22139600) is 2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one is Cn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(N2CCCC2=O)c1=O.
What is the InChIKey of 2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is SKYLPSBHTPSOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-28-22(31)21(29-13-5-8-19(29)30)20(17-9-11-25-12-10-17)27-23(28)26-15-18(24)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-15,24H2,1H3,(H,26,27).
What are the key properties of 2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one?
2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 418.50 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-phenylpropyl)amino]-3-methyl-5-(2-oxopyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 22139600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).