4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one

C22H27N5O3 — CID 136763251

IUPAC4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCc1cccc(N2C[C@H](c3cc(=O)[nH]c(NCCN4CCCC4=O)n3)CC2=O)c1C
InChIInChI=1S/C22H27N5O3/c1-14-5-3-6-18(15(14)2)27-13-16(11-21(27)30)17-12-19(28)25-22(24-17)23-8-10-26-9-4-7-20(26)29/h3,5-6,12,16H,4,7-11,13H2,1-2H3,(H2,23,24,25,28)/t16-/m1/s1
InChIKeyCFIDTEJOBKPAQN-MRXNPFEDSA-N
MW409.49 g/mol
LogP1.94
Rot. Bonds6

About 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one

4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136763251) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136763251
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCc1cccc(N2C[C@H](c3cc(=O)[nH]c(NCCN4CCCC4=O)n3)CC2=O)c1C
InChIInChI=1S/C22H27N5O3/c1-14-5-3-6-18(15(14)2)27-13-16(11-21(27)30)17-12-19(28)25-22(24-17)23-8-10-26-9-4-7-20(26)29/h3,5-6,12,16H,4,7-11,13H2,1-2H3,(H2,23,24,25,28)/t16-/m1/s1
InChIKeyCFIDTEJOBKPAQN-MRXNPFEDSA-N
XLogP1.94
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one (CID 136763251) is 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one is Cc1cccc(N2C[C@H](c3cc(=O)[nH]c(NCCN4CCCC4=O)n3)CC2=O)c1C.
What is the InChIKey of 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is CFIDTEJOBKPAQN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-14-5-3-6-18(15(14)2)27-13-16(11-21(27)30)17-12-19(28)25-22(24-17)23-8-10-26-9-4-7-20(26)29/h3,5-6,12,16H,4,7-11,13H2,1-2H3,(H2,23,24,25,28)/t16-/m1/s1.
What are the key properties of 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one?
4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 409.49 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136763251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).