2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C26H30ClFN4O4 — CID 42661687

IUPAC2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(F)c(Cl)c3)c2)C(C(=O)OCC(C)C)=C1C
InChIInChI=1S/C26H30ClFN4O4/c1-5-11-32-16(4)22(24(33)36-14-15(2)3)23(31-26(32)35)17-7-6-8-18(12-17)29-25(34)30-19-9-10-21(28)20(27)13-19/h6-10,12-13,15,23H,5,11,14H2,1-4H3,(H,31,35)(H2,29,30,34)
InChIKeyUUIVMCHJDOEODU-UHFFFAOYSA-N
MW517.00 g/mol
LogP6.07
Rot. Bonds8

About 2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661687) has the molecular formula C26H30ClFN4O4 and a molecular weight of 517.00 g/mol. Its IUPAC name is 2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661687
Molecular FormulaC26H30ClFN4O4
Molecular Weight517.00 g/mol
Exact Mass516.19
IUPAC Name2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(F)c(Cl)c3)c2)C(C(=O)OCC(C)C)=C1C
InChIInChI=1S/C26H30ClFN4O4/c1-5-11-32-16(4)22(24(33)36-14-15(2)3)23(31-26(32)35)17-7-6-8-18(12-17)29-25(34)30-19-9-10-21(28)20(27)13-19/h6-10,12-13,15,23H,5,11,14H2,1-4H3,(H,31,35)(H2,29,30,34)
InChIKeyUUIVMCHJDOEODU-UHFFFAOYSA-N
XLogP6.07
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.00
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl (6R)-6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098850
2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098846
2-methylpropyl 4-methyl-6-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661679
2-methylpropyl 6-[3-(ethylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 5227089
2-methylpropyl 6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756614
2-methylpropyl 6-[3-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661683
ethyl (6R)-6-[3-[(2,6-dichlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098830
2-methylpropyl 6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4004758
2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661262
2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661272
methyl 4-methyl-2-oxo-6-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661730
ethyl (6S)-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098821

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661687) is 2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(F)c(Cl)c3)c2)C(C(=O)OCC(C)C)=C1C.
What is the InChIKey of 2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UUIVMCHJDOEODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O4/c1-5-11-32-16(4)22(24(33)36-14-15(2)3)23(31-26(32)35)17-7-6-8-18(12-17)29-25(34)30-19-9-10-21(28)20(27)13-19/h6-10,12-13,15,23H,5,11,14H2,1-4H3,(H,31,35)(H2,29,30,34).
What are the key properties of 2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 517.00 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).