3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one

C29H36N6O3 — CID 11706672

IUPAC3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one
SMILESCc1cccc(-n2c(-c3ccnc(NC4CCC(N5CCCC5=O)CC4)n3)cn(C3CCOCC3)c2=O)c1
InChIInChI=1S/C29H36N6O3/c1-20-4-2-5-24(18-20)35-26(19-34(29(35)37)23-12-16-38-17-13-23)25-11-14-30-28(32-25)31-21-7-9-22(10-8-21)33-15-3-6-27(33)36/h2,4-5,11,14,18-19,21-23H,3,6-10,12-13,15-17H2,1H3,(H,30,31,32)
InChIKeyUOAMKKJYUPMGDZ-UHFFFAOYSA-N
MW516.65 g/mol
LogP4.10
Rot. Bonds6

About 3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one

3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one (PubChem CID 11706672) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one
PubChem CID11706672
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one
SMILESCc1cccc(-n2c(-c3ccnc(NC4CCC(N5CCCC5=O)CC4)n3)cn(C3CCOCC3)c2=O)c1
InChIInChI=1S/C29H36N6O3/c1-20-4-2-5-24(18-20)35-26(19-34(29(35)37)23-12-16-38-17-13-23)25-11-14-30-28(32-25)31-21-7-9-22(10-8-21)33-15-3-6-27(33)36/h2,4-5,11,14,18-19,21-23H,3,6-10,12-13,15-17H2,1H3,(H,30,31,32)
InChIKeyUOAMKKJYUPMGDZ-UHFFFAOYSA-N
XLogP4.10
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one?
The IUPAC name of 3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one (CID 11706672) is 3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one.
What is the SMILES notation for 3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one?
The canonical SMILES for 3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one is Cc1cccc(-n2c(-c3ccnc(NC4CCC(N5CCCC5=O)CC4)n3)cn(C3CCOCC3)c2=O)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one?
The InChIKey is UOAMKKJYUPMGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-20-4-2-5-24(18-20)35-26(19-34(29(35)37)23-12-16-38-17-13-23)25-11-14-30-28(32-25)31-21-7-9-22(10-8-21)33-15-3-6-27(33)36/h2,4-5,11,14,18-19,21-23H,3,6-10,12-13,15-17H2,1H3,(H,30,31,32).
What are the key properties of 3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one?
3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one has a molecular weight of 516.65 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one is sourced from PubChem (CID 11706672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).