[1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate

C24H32N6O6 — CID 175190642

IUPAC[1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
SMILESCCC(O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)OC(N)=O)CC3)nc2=O)cc1
InChIInChI=1S/C24H32N6O6/c1-4-18(31)15-16-5-7-17(8-6-16)30-10-9-19(27-23(30)35)26-22(34)29-13-11-28(12-14-29)20(32)24(2,3)36-21(25)33/h5-10,18,31H,4,11-15H2,1-3H3,(H2,25,33)(H,26,27,34,35)
InChIKeyPNSTZDVXJYCLKW-UHFFFAOYSA-N
MW500.56 g/mol
LogP1.10
Rot. Bonds7

About [1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate

[1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate (PubChem CID 175190642) has the molecular formula C24H32N6O6 and a molecular weight of 500.56 g/mol. Its IUPAC name is [1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
PubChem CID175190642
Molecular FormulaC24H32N6O6
Molecular Weight500.56 g/mol
Exact Mass500.24
IUPAC Name[1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
SMILESCCC(O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)OC(N)=O)CC3)nc2=O)cc1
InChIInChI=1S/C24H32N6O6/c1-4-18(31)15-16-5-7-17(8-6-16)30-10-9-19(27-23(30)35)26-22(34)29-13-11-28(12-14-29)20(32)24(2,3)36-21(25)33/h5-10,18,31H,4,11-15H2,1-3H3,(H2,25,33)(H,26,27,34,35)
InChIKeyPNSTZDVXJYCLKW-UHFFFAOYSA-N
XLogP1.10
TPSA160.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 154998606
[1-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
CID 175366229
[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate
CID 175201226
[1-[4-[[1-[3-methoxy-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
CID 175195678
4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-(methylamino)ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652658
[1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
CID 175195667
4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-(2,6-diazaspiro[3.3]heptan-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154998868
N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650805
methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154651359
N-[1-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650820
4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-(3-azabicyclo[3.1.0]hexan-6-ylmethylamino)propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006436
4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 167383505

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate?
The IUPAC name of [1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate (CID 175190642) is [1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate.
What is the SMILES notation for [1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate?
The canonical SMILES for [1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate is CCC(O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)OC(N)=O)CC3)nc2=O)cc1.
What is the InChIKey of [1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate?
The InChIKey is PNSTZDVXJYCLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O6/c1-4-18(31)15-16-5-7-17(8-6-16)30-10-9-19(27-23(30)35)26-22(34)29-13-11-28(12-14-29)20(32)24(2,3)36-21(25)33/h5-10,18,31H,4,11-15H2,1-3H3,(H2,25,33)(H,26,27,34,35).
What are the key properties of [1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate?
[1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate has a molecular weight of 500.56 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 175190642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).