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

C27H34N4O4S — CID 42661679

IUPAC2-methylpropyl 4-methyl-6-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(SC)cc3)c2)C(C(=O)OCC(C)C)=C1C
InChIInChI=1S/C27H34N4O4S/c1-6-14-31-18(4)23(25(32)35-16-17(2)3)24(30-27(31)34)19-8-7-9-21(15-19)29-26(33)28-20-10-12-22(36-5)13-11-20/h7-13,15,17,24H,6,14,16H2,1-5H3,(H,30,34)(H2,28,29,33)
InChIKeyHICQXMIUSWCCON-UHFFFAOYSA-N
MW510.66 g/mol
LogP6.00
Rot. Bonds9

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

2-methylpropyl 4-methyl-6-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661679) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-6-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-6-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661679
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Name2-methylpropyl 4-methyl-6-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(SC)cc3)c2)C(C(=O)OCC(C)C)=C1C
InChIInChI=1S/C27H34N4O4S/c1-6-14-31-18(4)23(25(32)35-16-17(2)3)24(30-27(31)34)19-8-7-9-21(15-19)29-26(33)28-20-10-12-22(36-5)13-11-20/h7-13,15,17,24H,6,14,16H2,1-5H3,(H,30,34)(H2,28,29,33)
InChIKeyHICQXMIUSWCCON-UHFFFAOYSA-N
XLogP6.00
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-methylpropyl 6-[3-(ethylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 5227089
2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661687
2-methylpropyl 6-[3-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661683
2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661262
2-methylpropyl 6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756614
methyl 4-methyl-2-oxo-6-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661730
2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661272
2-methylpropyl 3-ethyl-4-methyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3943532
2-methylpropyl 6-[4-[(2,2-diphenylacetyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 5037147
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-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 3535658

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methyl-6-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-methyl-6-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661679) is 2-methylpropyl 4-methyl-6-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-methyl-6-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-methyl-6-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(SC)cc3)c2)C(C(=O)OCC(C)C)=C1C.
What is the InChIKey of 2-methylpropyl 4-methyl-6-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HICQXMIUSWCCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-6-14-31-18(4)23(25(32)35-16-17(2)3)24(30-27(31)34)19-8-7-9-21(15-19)29-26(33)28-20-10-12-22(36-5)13-11-20/h7-13,15,17,24H,6,14,16H2,1-5H3,(H,30,34)(H2,28,29,33).
What are the key properties of 2-methylpropyl 4-methyl-6-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
2-methylpropyl 4-methyl-6-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 510.66 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methyl-6-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).