[2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate

C16H19ClN2O4 — CID 68879115

IUPAC[2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate
SMILESCOC(=O)OC1C(=O)NC(c2ccc(Cl)cc2)=NC1CC(C)C
InChIInChI=1S/C16H19ClN2O4/c1-9(2)8-12-13(23-16(21)22-3)15(20)19-14(18-12)10-4-6-11(17)7-5-10/h4-7,9,12-13H,8H2,1-3H3,(H,18,19,20)
InChIKeyINXZYHPDCCGFRT-UHFFFAOYSA-N
MW338.79 g/mol
LogP2.78
Rot. Bonds4

About [2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate

[2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate (PubChem CID 68879115) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate
PubChem CID68879115
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name[2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate
SMILESCOC(=O)OC1C(=O)NC(c2ccc(Cl)cc2)=NC1CC(C)C
InChIInChI=1S/C16H19ClN2O4/c1-9(2)8-12-13(23-16(21)22-3)15(20)19-14(18-12)10-4-6-11(17)7-5-10/h4-7,9,12-13H,8H2,1-3H3,(H,18,19,20)
InChIKeyINXZYHPDCCGFRT-UHFFFAOYSA-N
XLogP2.78
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2,6-dichloro-4-pyridinyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 19048544
3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one
CID 13293993
methyl 4-(3-chlorophenyl)-2-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 13276669
methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate
CID 53261361
7-chloro-3-(2-methylpropyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 79290502
4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456618
2-(4-fluorophenyl)-4-propan-2-yl-1,4-dihydroimidazol-5-one
CID 106953110
4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456540
6-chloro-3-(2-methylpropylamino)-1,3-dihydroindol-2-one
CID 82236806
1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one
CID 135415259
4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456701
methyl 2-[(5-chloro-2-oxo-1,3-dihydroindol-3-yl)amino]acetate
CID 43190830

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate?
The IUPAC name of [2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate (CID 68879115) is [2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate.
What is the SMILES notation for [2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate?
The canonical SMILES for [2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate is COC(=O)OC1C(=O)NC(c2ccc(Cl)cc2)=NC1CC(C)C.
What is the InChIKey of [2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate?
The InChIKey is INXZYHPDCCGFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-9(2)8-12-13(23-16(21)22-3)15(20)19-14(18-12)10-4-6-11(17)7-5-10/h4-7,9,12-13H,8H2,1-3H3,(H,18,19,20).
What are the key properties of [2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate?
[2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate has a molecular weight of 338.79 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate is sourced from PubChem (CID 68879115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).