(2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide

C20H26N4O3S — CID 135794476

IUPAC(2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCCCc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C20H26N4O3S/c1-3-4-16-13-18(25)23-20(22-16)28-14(2)19(26)21-15-5-7-17(8-6-15)24-9-11-27-12-10-24/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,26)(H,22,23,25)/t14-/m1/s1
InChIKeyCHYOTGXUCXQQOI-CQSZACIVSA-N
MW402.52 g/mol
LogP2.68
Rot. Bonds7

About (2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide

(2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 135794476) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID135794476
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name(2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCCCc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C20H26N4O3S/c1-3-4-16-13-18(25)23-20(22-16)28-14(2)19(26)21-15-5-7-17(8-6-15)24-9-11-27-12-10-24/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,26)(H,22,23,25)/t14-/m1/s1
InChIKeyCHYOTGXUCXQQOI-CQSZACIVSA-N
XLogP2.68
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763464
(2S)-N-(3-chlorophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763419
N-(4-acetylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136684566
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 136706613
(2S)-N-cyclopropyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720241
N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 137262476
N-(4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 17442128
N-naphthalen-1-yl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685002
(2S)-N-carbamoyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720220
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684499
ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136684956
N-(4-ethylphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686891

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide (CID 135794476) is (2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide is CCCc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of (2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is CHYOTGXUCXQQOI-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-3-4-16-13-18(25)23-20(22-16)28-14(2)19(26)21-15-5-7-17(8-6-15)24-9-11-27-12-10-24/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,26)(H,22,23,25)/t14-/m1/s1.
What are the key properties of (2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
(2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 402.52 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135794476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).