N-[4-[[5-cyclopropyl-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4,6-trifluorobenzamide

C28H22F3N3O3S — CID 143201756

IUPACN-[4-[[5-cyclopropyl-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4,6-trifluorobenzamide
SMILESCOc1cccc(-c2nc(SCc3ccc(NC(=O)c4c(F)cc(F)cc4F)cc3)[nH]c(=O)c2C2CC2)c1
InChIInChI=1S/C28H22F3N3O3S/c1-37-20-4-2-3-17(11-20)25-23(16-7-8-16)26(35)34-28(33-25)38-14-15-5-9-19(10-6-15)32-27(36)24-21(30)12-18(29)13-22(24)31/h2-6,9-13,16H,7-8,14H2,1H3,(H,32,36)(H,33,34,35)
InChIKeyFNMKACHOWYEQIT-UHFFFAOYSA-N
MW537.56 g/mol
LogP6.28
Rot. Bonds8

About N-[4-[[5-cyclopropyl-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4,6-trifluorobenzamide

N-[4-[[5-cyclopropyl-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4,6-trifluorobenzamide (PubChem CID 143201756) has the molecular formula C28H22F3N3O3S and a molecular weight of 537.56 g/mol. Its IUPAC name is N-[4-[[5-cyclopropyl-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4,6-trifluorobenzamide.

Molecular Properties

Compound NameN-[4-[[5-cyclopropyl-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4,6-trifluorobenzamide
PubChem CID143201756
Molecular FormulaC28H22F3N3O3S
Molecular Weight537.56 g/mol
Exact Mass537.13
IUPAC NameN-[4-[[5-cyclopropyl-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4,6-trifluorobenzamide
SMILESCOc1cccc(-c2nc(SCc3ccc(NC(=O)c4c(F)cc(F)cc4F)cc3)[nH]c(=O)c2C2CC2)c1
InChIInChI=1S/C28H22F3N3O3S/c1-37-20-4-2-3-17(11-20)25-23(16-7-8-16)26(35)34-28(33-25)38-14-15-5-9-19(10-6-15)32-27(36)24-21(30)12-18(29)13-22(24)31/h2-6,9-13,16H,7-8,14H2,1H3,(H,32,36)(H,33,34,35)
InChIKeyFNMKACHOWYEQIT-UHFFFAOYSA-N
XLogP6.28
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-3-piperidin-4-ylurea
CID 143201687
2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135517764
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 136616300
N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide
CID 143201752
N-(4-methoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616436
2-[[4-[amino(methyl)amino]phenyl]methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 143201663
2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide
CID 143201750
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 136615821
2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride
CID 163326036
N-[4-[[4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]acetamide
CID 42479585
(5S)-N-(3-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885247
2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 136616372

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-cyclopropyl-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4,6-trifluorobenzamide?
The IUPAC name of N-[4-[[5-cyclopropyl-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4,6-trifluorobenzamide (CID 143201756) is N-[4-[[5-cyclopropyl-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4,6-trifluorobenzamide.
What is the SMILES notation for N-[4-[[5-cyclopropyl-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4,6-trifluorobenzamide?
The canonical SMILES for N-[4-[[5-cyclopropyl-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4,6-trifluorobenzamide is COc1cccc(-c2nc(SCc3ccc(NC(=O)c4c(F)cc(F)cc4F)cc3)[nH]c(=O)c2C2CC2)c1.
What is the InChIKey of N-[4-[[5-cyclopropyl-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4,6-trifluorobenzamide?
The InChIKey is FNMKACHOWYEQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O3S/c1-37-20-4-2-3-17(11-20)25-23(16-7-8-16)26(35)34-28(33-25)38-14-15-5-9-19(10-6-15)32-27(36)24-21(30)12-18(29)13-22(24)31/h2-6,9-13,16H,7-8,14H2,1H3,(H,32,36)(H,33,34,35).
What are the key properties of N-[4-[[5-cyclopropyl-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4,6-trifluorobenzamide?
N-[4-[[5-cyclopropyl-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4,6-trifluorobenzamide has a molecular weight of 537.56 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-cyclopropyl-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4,6-trifluorobenzamide is sourced from PubChem (CID 143201756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).