N-[C-[2-[4-[[1-[4-(cyclobutylmethyl)-3-fluorophenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide

C36H39FN4O2 — CID 143677303

IUPACN-[C-[2-[4-[[1-[4-(cyclobutylmethyl)-3-fluorophenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide
SMILESCCCc1nc(C)n(-c2ccc(CC3CCC3)c(F)c2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/CC)NC=O)cc1
InChIInChI=1S/C36H39FN4O2/c1-4-9-34-32(36(43)41(24(3)40-34)29-19-18-28(33(37)22-29)20-25-10-8-11-25)21-26-14-16-27(17-15-26)30-12-6-7-13-31(30)35(38-5-2)39-23-42/h6-7,12-19,22-23,25H,4-5,8-11,20-21H2,1-3H3,(H,38,39,42)
InChIKeyOHTYWCSWWRGCEH-UHFFFAOYSA-N
MW578.73 g/mol
LogP6.75
Rot. Bonds11

About N-[C-[2-[4-[[1-[4-(cyclobutylmethyl)-3-fluorophenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide

N-[C-[2-[4-[[1-[4-(cyclobutylmethyl)-3-fluorophenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide (PubChem CID 143677303) has the molecular formula C36H39FN4O2 and a molecular weight of 578.73 g/mol. Its IUPAC name is N-[C-[2-[4-[[1-[4-(cyclobutylmethyl)-3-fluorophenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide.

Molecular Properties

Compound NameN-[C-[2-[4-[[1-[4-(cyclobutylmethyl)-3-fluorophenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide
PubChem CID143677303
Molecular FormulaC36H39FN4O2
Molecular Weight578.73 g/mol
Exact Mass578.31
IUPAC NameN-[C-[2-[4-[[1-[4-(cyclobutylmethyl)-3-fluorophenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide
SMILESCCCc1nc(C)n(-c2ccc(CC3CCC3)c(F)c2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/CC)NC=O)cc1
InChIInChI=1S/C36H39FN4O2/c1-4-9-34-32(36(43)41(24(3)40-34)29-19-18-28(33(37)22-29)20-25-10-8-11-25)21-26-14-16-27(17-15-26)30-12-6-7-13-31(30)35(38-5-2)39-23-42/h6-7,12-19,22-23,25H,4-5,8-11,20-21H2,1-3H3,(H,38,39,42)
InChIKeyOHTYWCSWWRGCEH-UHFFFAOYSA-N
XLogP6.75
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N(1),N(4)-Bis(3-methyl-4-((methylamino)(methylimino)methyl)phenyl)terephthalamide
CID 247232
N~1~,N~4~-Bis(4-((diethylamino)(ethylimino)methyl)phenyl)terephthalamide
CID 415374
N-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide
CID 123252487
6-butyl-5-{[3,5-difluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-2-methyl-3-phenylpyrimidin-4(3H)-one
CID 136026439
3-(4-fluorophenyl)-2-methyl-5-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-6-propylpyrimidin-4(3H)-one
CID 136026949
6-butyl-3-(4-fluoro-3-methylphenyl)-2-methyl-5-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}pyrimidin-4(3H)-one
CID 136146681
6-butyl-5-{[3-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-2-methyl-3-phenylpyrimidin-4(3H)-one
CID 136146773
6-butyl-5-{[3-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-2-methyl-3-(3-methylphenyl)pyrimidin-4(3H)-one
CID 136146809
6-butyl-3-(3-fluorophenyl)-2-methyl-5-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}pyrimidin-4(3H)-one
CID 136146828
3-[2-[4-[[4-butyl-2-(methylamino)-6-oxo-1-phenylpyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 143677157
N-[(Z)-C-[2-[4-[[2-butyl-5-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide
CID 143677170
3-[2-[4-[[4-butyl-1-(3-fluorophenyl)-2-(methylamino)-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 143677361

Frequently Asked Questions

What is the IUPAC name of N-[C-[2-[4-[[1-[4-(cyclobutylmethyl)-3-fluorophenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide?
The IUPAC name of N-[C-[2-[4-[[1-[4-(cyclobutylmethyl)-3-fluorophenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide (CID 143677303) is N-[C-[2-[4-[[1-[4-(cyclobutylmethyl)-3-fluorophenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide.
What is the SMILES notation for N-[C-[2-[4-[[1-[4-(cyclobutylmethyl)-3-fluorophenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide?
The canonical SMILES for N-[C-[2-[4-[[1-[4-(cyclobutylmethyl)-3-fluorophenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide is CCCc1nc(C)n(-c2ccc(CC3CCC3)c(F)c2)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/CC)NC=O)cc1.
What is the InChIKey of N-[C-[2-[4-[[1-[4-(cyclobutylmethyl)-3-fluorophenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide?
The InChIKey is OHTYWCSWWRGCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN4O2/c1-4-9-34-32(36(43)41(24(3)40-34)29-19-18-28(33(37)22-29)20-25-10-8-11-25)21-26-14-16-27(17-15-26)30-12-6-7-13-31(30)35(38-5-2)39-23-42/h6-7,12-19,22-23,25H,4-5,8-11,20-21H2,1-3H3,(H,38,39,42).
What are the key properties of N-[C-[2-[4-[[1-[4-(cyclobutylmethyl)-3-fluorophenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide?
N-[C-[2-[4-[[1-[4-(cyclobutylmethyl)-3-fluorophenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide has a molecular weight of 578.73 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[2-[4-[[1-[4-(cyclobutylmethyl)-3-fluorophenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-ethylcarbonimidoyl]formamide is sourced from PubChem (CID 143677303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).