propan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C23H25ClN4O4 — CID 42753244

IUPACpropan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)NC(=O)N1C
InChIInChI=1S/C23H25ClN4O4/c1-13(2)32-21(29)19-14(3)28(4)23(31)27-20(19)15-6-5-7-18(12-15)26-22(30)25-17-10-8-16(24)9-11-17/h5-13,20H,1-4H3,(H,27,31)(H2,25,26,30)
InChIKeyCEAVHTNPAHCUAR-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.91
Rot. Bonds5

About propan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42753244) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is propan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42753244
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Namepropan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)NC(=O)N1C
InChIInChI=1S/C23H25ClN4O4/c1-13(2)32-21(29)19-14(3)28(4)23(31)27-20(19)15-6-5-7-18(12-15)26-22(30)25-17-10-8-16(24)9-11-17/h5-13,20H,1-4H3,(H,27,31)(H2,25,26,30)
InChIKeyCEAVHTNPAHCUAR-UHFFFAOYSA-N
XLogP4.91
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl (6S)-6-[3-[(3-methoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93097971
propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93097977
2-methylpropyl 6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42660114
propan-2-yl 6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4044869
2-methylpropyl (6R)-6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098850
propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42660293
propan-2-yl 3-butyl-4-methyl-6-[3-[(4-nitrophenyl)carbamoylamino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42660275
methyl 6-[4-[(3-bromophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753241
propan-2-yl 3-butyl-6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5227088
propan-2-yl (6R)-6-[3-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518068
propan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3472820
methyl 4-methyl-2-oxo-6-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661730

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42753244) is propan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)NC(=O)N1C.
What is the InChIKey of propan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is CEAVHTNPAHCUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-13(2)32-21(29)19-14(3)28(4)23(31)27-20(19)15-6-5-7-18(12-15)26-22(30)25-17-10-8-16(24)9-11-17/h5-13,20H,1-4H3,(H,27,31)(H2,25,26,30).
What are the key properties of propan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 456.93 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42753244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).