N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide

C15H18N4O3S — CID 135700754

IUPACN-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SC(C)C)[nH]c2=O)cc1
InChIInChI=1S/C15H18N4O3S/c1-8(2)23-15-18-12(16)11(14(21)19-15)17-13(20)9-4-6-10(22-3)7-5-9/h4-8H,1-3H3,(H,17,20)(H3,16,18,19,21)
InChIKeyGGYKBMRNVBPBFS-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.11
Rot. Bonds5

About N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide

N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide (PubChem CID 135700754) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide
PubChem CID135700754
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC NameN-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SC(C)C)[nH]c2=O)cc1
InChIInChI=1S/C15H18N4O3S/c1-8(2)23-15-18-12(16)11(14(21)19-15)17-13(20)9-4-6-10(22-3)7-5-9/h4-8H,1-3H3,(H,17,20)(H3,16,18,19,21)
InChIKeyGGYKBMRNVBPBFS-UHFFFAOYSA-N
XLogP2.11
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide
CID 135700974
methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700789
(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135700638
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-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700932
N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 135701112
N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide
CID 135700970
N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700902
ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700943
ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 135701086
N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714732
(2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 135831401

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide?
The IUPAC name of N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide (CID 135700754) is N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide.
What is the SMILES notation for N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide?
The canonical SMILES for N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide is COc1ccc(C(=O)Nc2c(N)nc(SC(C)C)[nH]c2=O)cc1.
What is the InChIKey of N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide?
The InChIKey is GGYKBMRNVBPBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-8(2)23-15-18-12(16)11(14(21)19-15)17-13(20)9-4-6-10(22-3)7-5-9/h4-8H,1-3H3,(H,17,20)(H3,16,18,19,21).
What are the key properties of N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide?
N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide has a molecular weight of 334.40 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide is sourced from PubChem (CID 135700754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).