N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide

C16H17F3N4O2S — CID 135701112

IUPACN-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCC[C@H](C)Sc1nc(N)c(NC(=O)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H17F3N4O2S/c1-3-8(2)26-15-22-12(20)11(14(25)23-15)21-13(24)9-4-6-10(7-5-9)16(17,18)19/h4-8H,3H2,1-2H3,(H,21,24)(H3,20,22,23,25)/t8-/m0/s1
InChIKeyYPYIPSDKLXBPOQ-QMMMGPOBSA-N
MW386.40 g/mol
LogP3.51
Rot. Bonds5

About N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide

N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 135701112) has the molecular formula C16H17F3N4O2S and a molecular weight of 386.40 g/mol. Its IUPAC name is N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID135701112
Molecular FormulaC16H17F3N4O2S
Molecular Weight386.40 g/mol
Exact Mass386.10
IUPAC NameN-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCC[C@H](C)Sc1nc(N)c(NC(=O)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H17F3N4O2S/c1-3-8(2)26-15-22-12(20)11(14(25)23-15)21-13(24)9-4-6-10(7-5-9)16(17,18)19/h4-8H,3H2,1-2H3,(H,21,24)(H3,20,22,23,25)/t8-/m0/s1
InChIKeyYPYIPSDKLXBPOQ-QMMMGPOBSA-N
XLogP3.51
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 135701117
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 135701115
(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135700638
N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 135705908
N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide
CID 135700974
N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide
CID 135700754
methyl (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700947
N-(4-amino-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714808
ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700943
(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
CID 135700646
ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 135701086
N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705741

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 135701112) is N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide is CC[C@H](C)Sc1nc(N)c(NC(=O)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is YPYIPSDKLXBPOQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H17F3N4O2S/c1-3-8(2)26-15-22-12(20)11(14(25)23-15)21-13(24)9-4-6-10(7-5-9)16(17,18)19/h4-8H,3H2,1-2H3,(H,21,24)(H3,20,22,23,25)/t8-/m0/s1.
What are the key properties of N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 386.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 135701112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).