3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide

C27H34FN5O3S — CID 18540805

IUPAC3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCCCCCCCCNC(=O)CC(c1cnc(=O)[nH]c1)c1cn(C)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C27H34FN5O3S/c1-3-4-5-6-7-8-13-29-24(34)14-22(20-15-30-26(36)31-16-20)23-17-33(2)27(32-25(23)35)37-18-19-9-11-21(28)12-10-19/h9-12,15-17,22H,3-8,13-14,18H2,1-2H3,(H,29,34)(H,30,31,36)
InChIKeyGPABVVXXIQGEQP-UHFFFAOYSA-N
MW527.67 g/mol
LogP4.29
Rot. Bonds14

About 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide

3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 18540805) has the molecular formula C27H34FN5O3S and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID18540805
Molecular FormulaC27H34FN5O3S
Molecular Weight527.67 g/mol
Exact Mass527.24
IUPAC Name3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCCCCCCCCNC(=O)CC(c1cnc(=O)[nH]c1)c1cn(C)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C27H34FN5O3S/c1-3-4-5-6-7-8-13-29-24(34)14-22(20-15-30-26(36)31-16-20)23-17-33(2)27(32-25(23)35)37-18-19-9-11-21(28)12-10-19/h9-12,15-17,22H,3-8,13-14,18H2,1-2H3,(H,29,34)(H,30,31,36)
InChIKeyGPABVVXXIQGEQP-UHFFFAOYSA-N
XLogP4.29
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid
CID 18540791
2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one
CID 18540821
N-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide
CID 18470395
N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methylacetamide
CID 18470446
(3R)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-pentylpropanamide
CID 93002169
6-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide
CID 59900397
(3R)-N-hexyl-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93122569
N-butyl-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide
CID 3602698
5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one
CID 87539481
2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-pentylacetamide;molecular hydrogen
CID 142549473
N-butyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16899799
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42738014

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide (CID 18540805) is 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide is CCCCCCCCNC(=O)CC(c1cnc(=O)[nH]c1)c1cn(C)c(SCc2ccc(F)cc2)nc1=O.
What is the InChIKey of 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is GPABVVXXIQGEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3S/c1-3-4-5-6-7-8-13-29-24(34)14-22(20-15-30-26(36)31-16-20)23-17-33(2)27(32-25(23)35)37-18-19-9-11-21(28)12-10-19/h9-12,15-17,22H,3-8,13-14,18H2,1-2H3,(H,29,34)(H,30,31,36).
What are the key properties of 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide?
3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 527.67 g/mol, XLogP of 4.29, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 18540805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).