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

C16H20N4O3S — CID 135700974

IUPACN-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2c(N)nc(SC(C)C)[nH]c2=O)cc1
InChIInChI=1S/C16H20N4O3S/c1-4-23-11-7-5-10(6-8-11)14(21)18-12-13(17)19-16(20-15(12)22)24-9(2)3/h5-9H,4H2,1-3H3,(H,18,21)(H3,17,19,20,22)
InChIKeyIEGXBWOCHPZWGW-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.50
Rot. Bonds6

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

N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide (PubChem CID 135700974) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide.

Molecular Properties

Compound NameN-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide
PubChem CID135700974
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2c(N)nc(SC(C)C)[nH]c2=O)cc1
InChIInChI=1S/C16H20N4O3S/c1-4-23-11-7-5-10(6-8-11)14(21)18-12-13(17)19-16(20-15(12)22)24-9(2)3/h5-9H,4H2,1-3H3,(H,18,21)(H3,17,19,20,22)
InChIKeyIEGXBWOCHPZWGW-UHFFFAOYSA-N
XLogP2.50
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.50
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-methoxybenzamide
CID 135700754
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-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
CID 135705847
N-[4-amino-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
CID 135705858
N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
CID 135700990
ethyl (2S)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700943
N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 135701112
(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135700638
ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 135701086
methyl (2R)-2-[[4-amino-5-[(4-chlorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135700947
methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700789
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide?
The IUPAC name of N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide (CID 135700974) is N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide.
What is the SMILES notation for N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide?
The canonical SMILES for N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide is CCOc1ccc(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-ethoxybenzamide?
The InChIKey is IEGXBWOCHPZWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-4-23-11-7-5-10(6-8-11)14(21)18-12-13(17)19-16(20-15(12)22)24-9(2)3/h5-9H,4H2,1-3H3,(H,18,21)(H3,17,19,20,22).
What are the key properties of N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide?
N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide has a molecular weight of 348.43 g/mol, XLogP of 2.50, 6 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-ethoxybenzamide is sourced from PubChem (CID 135700974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).