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

C31H42N4O4 — CID 42661551

IUPACpropan-2-yl 6-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2ccc(NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C31H42N4O4/c1-9-17-35-21(8)26(29(36)39-20(6)7)27(34-31(35)38)22-13-15-23(16-14-22)32-30(37)33-28-24(18(2)3)11-10-12-25(28)19(4)5/h10-16,18-20,27H,9,17H2,1-8H3,(H,34,38)(H2,32,33,37)
InChIKeyAODYFYWWKYJKOA-UHFFFAOYSA-N
MW534.70 g/mol
LogP7.28
Rot. Bonds9

About 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

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 (PubChem CID 42661551) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-2-yl 6-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661551
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC Namepropan-2-yl 6-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2ccc(NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C31H42N4O4/c1-9-17-35-21(8)26(29(36)39-20(6)7)27(34-31(35)38)22-13-15-23(16-14-22)32-30(37)33-28-24(18(2)3)11-10-12-25(28)19(4)5/h10-16,18-20,27H,9,17H2,1-8H3,(H,34,38)(H2,32,33,37)
InChIKeyAODYFYWWKYJKOA-UHFFFAOYSA-N
XLogP7.28
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
propan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661560
propan-2-yl 6-[4-[(2-bromophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661546
methyl 4-methyl-2-oxo-6-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661730
propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42660293
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
propan-2-yl 3-butyl-4-methyl-6-[3-[(4-nitrophenyl)carbamoylamino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42660275
methyl (6S)-6-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098801
methyl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661579
methyl (6R)-6-[4-[(2-bromophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098772
propan-2-yl 3-butyl-6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5227088

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1C(=O)NC(c2ccc(NC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2)C(C(=O)OC(C)C)=C1C.
What is the InChIKey of 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?
The InChIKey is AODYFYWWKYJKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-9-17-35-21(8)26(29(36)39-20(6)7)27(34-31(35)38)22-13-15-23(16-14-22)32-30(37)33-28-24(18(2)3)11-10-12-25(28)19(4)5/h10-16,18-20,27H,9,17H2,1-8H3,(H,34,38)(H2,32,33,37).
What are the key properties of 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?
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 has a molecular weight of 534.70 g/mol, XLogP of 7.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42661551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).