propan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

C26H29F3N4O4 — CID 42661560

IUPACpropan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C26H29F3N4O4/c1-5-14-33-16(4)21(23(34)37-15(2)3)22(32-25(33)36)17-6-10-19(11-7-17)30-24(35)31-20-12-8-18(9-13-20)26(27,28)29/h6-13,15,22H,5,14H2,1-4H3,(H,32,36)(H2,30,31,35)
InChIKeyGKTBRWKWMJPXQO-UHFFFAOYSA-N
MW518.54 g/mol
LogP6.05
Rot. Bonds7

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

propan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661560) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is propan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661560
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Namepropan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C26H29F3N4O4/c1-5-14-33-16(4)21(23(34)37-15(2)3)22(32-25(33)36)17-6-10-19(11-7-17)30-24(35)31-20-12-8-18(9-13-20)26(27,28)29/h6-13,15,22H,5,14H2,1-4H3,(H,32,36)(H2,30,31,35)
InChIKeyGKTBRWKWMJPXQO-UHFFFAOYSA-N
XLogP6.05
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661579
propan-2-yl 6-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661551
propan-2-yl 6-[4-[(2-bromophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661546
ethyl 2-oxo-4-phenyl-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661436
2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3978255
methyl 6-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661576
methyl (6R)-6-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098798
propan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753501
methyl (6S)-6-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098801
ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661589
ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93098814
methyl (6S)-6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098777

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42661560) is propan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)C(C(=O)OC(C)C)=C1C.
What is the InChIKey of propan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GKTBRWKWMJPXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-5-14-33-16(4)21(23(34)37-15(2)3)22(32-25(33)36)17-6-10-19(11-7-17)30-24(35)31-20-12-8-18(9-13-20)26(27,28)29/h6-13,15,22H,5,14H2,1-4H3,(H,32,36)(H2,30,31,35).
What are the key properties of propan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 518.54 g/mol, XLogP of 6.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).