1,3-dimethyl-6-[4-[(3R)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyrimidine-2,4-dione

C24H31N5O4 — CID 92728822

IUPAC1,3-dimethyl-6-[4-[(3R)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1ccc(CCN2C[C@H](C(=O)N3CCN(c4cc(=O)n(C)c(=O)n4C)CC3)CC2=O)cc1
InChIInChI=1S/C24H31N5O4/c1-17-4-6-18(7-5-17)8-9-29-16-19(14-22(29)31)23(32)28-12-10-27(11-13-28)20-15-21(30)26(3)24(33)25(20)2/h4-7,15,19H,8-14,16H2,1-3H3/t19-/m1/s1
InChIKeyLSYRWVHOOAGUQE-LJQANCHMSA-N
MW453.54 g/mol
LogP0.13
Rot. Bonds5

About 1,3-dimethyl-6-[4-[(3R)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyrimidine-2,4-dione

1,3-dimethyl-6-[4-[(3R)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 92728822) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1,3-dimethyl-6-[4-[(3R)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[4-[(3R)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID92728822
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name1,3-dimethyl-6-[4-[(3R)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1ccc(CCN2C[C@H](C(=O)N3CCN(c4cc(=O)n(C)c(=O)n4C)CC3)CC2=O)cc1
InChIInChI=1S/C24H31N5O4/c1-17-4-6-18(7-5-17)8-9-29-16-19(14-22(29)31)23(32)28-12-10-27(11-13-28)20-15-21(30)26(3)24(33)25(20)2/h4-7,15,19H,8-14,16H2,1-3H3/t19-/m1/s1
InChIKeyLSYRWVHOOAGUQE-LJQANCHMSA-N
XLogP0.13
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[4-[(3R)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[4-[(3R)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 92728822) is 1,3-dimethyl-6-[4-[(3R)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[4-[(3R)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[4-[(3R)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1ccc(CCN2C[C@H](C(=O)N3CCN(c4cc(=O)n(C)c(=O)n4C)CC3)CC2=O)cc1.
What is the InChIKey of 1,3-dimethyl-6-[4-[(3R)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is LSYRWVHOOAGUQE-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-17-4-6-18(7-5-17)8-9-29-16-19(14-22(29)31)23(32)28-12-10-27(11-13-28)20-15-21(30)26(3)24(33)25(20)2/h4-7,15,19H,8-14,16H2,1-3H3/t19-/m1/s1.
What are the key properties of 1,3-dimethyl-6-[4-[(3R)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[4-[(3R)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 453.54 g/mol, XLogP of 0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[4-[(3R)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 92728822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).