(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide

C19H18N4O3S — CID 135552316

IUPAC(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
SMILESC[C@@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H18N4O3S/c1-12(27-19-22-16(20)11-17(24)23-19)18(25)21-13-7-9-15(10-8-13)26-14-5-3-2-4-6-14/h2-12H,1H3,(H,21,25)(H3,20,22,23,24)/t12-/m1/s1
InChIKeyXJUSSBQDDBGNPV-GFCCVEGCSA-N
MW382.45 g/mol
LogP3.26
Rot. Bonds6

About (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide

(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide (PubChem CID 135552316) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
PubChem CID135552316
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
SMILESC[C@@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H18N4O3S/c1-12(27-19-22-16(20)11-17(24)23-19)18(25)21-13-7-9-15(10-8-13)26-14-5-3-2-4-6-14/h2-12H,1H3,(H,21,25)(H3,20,22,23,24)/t12-/m1/s1
InChIKeyXJUSSBQDDBGNPV-GFCCVEGCSA-N
XLogP3.26
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 23886485
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135811683
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 136684531
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 135420393
2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
CID 6501404
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135498120
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 135599225
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 135552350
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 135552349
N-(4-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685480
N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136687098
(2R)-N-(4-phenoxyphenyl)-2-phenylsulfanylpropanamide
CID 875522

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide?
The IUPAC name of (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide (CID 135552316) is (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide is C[C@@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide?
The InChIKey is XJUSSBQDDBGNPV-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-12(27-19-22-16(20)11-17(24)23-19)18(25)21-13-7-9-15(10-8-13)26-14-5-3-2-4-6-14/h2-12H,1H3,(H,21,25)(H3,20,22,23,24)/t12-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide?
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide has a molecular weight of 382.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide is sourced from PubChem (CID 135552316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).