2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)propanamide

C21H21ClN4O2S — CID 4919116

IUPAC2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)propanamide
SMILESCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H21ClN4O2S/c1-14(20(28)24-17-9-5-8-16(22)12-17)29-21-25-19(27)13-18(23)26(21)11-10-15-6-3-2-4-7-15/h2-9,12-14H,10-11,23H2,1H3,(H,24,28)
InChIKeyDXTCNGZILVGYAE-UHFFFAOYSA-N
MW428.95 g/mol
LogP3.84
Rot. Bonds7

About 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)propanamide

2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)propanamide (PubChem CID 4919116) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)propanamide
PubChem CID4919116
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)propanamide
SMILESCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H21ClN4O2S/c1-14(20(28)24-17-9-5-8-16(22)12-17)29-21-25-19(27)13-18(23)26(21)11-10-15-6-3-2-4-7-15/h2-9,12-14H,10-11,23H2,1H3,(H,24,28)
InChIKeyDXTCNGZILVGYAE-UHFFFAOYSA-N
XLogP3.84
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)propanamide?
The IUPAC name of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)propanamide (CID 4919116) is 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)propanamide.
What is the SMILES notation for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)propanamide?
The canonical SMILES for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)propanamide is CC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)propanamide?
The InChIKey is DXTCNGZILVGYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-14(20(28)24-17-9-5-8-16(22)12-17)29-21-25-19(27)13-18(23)26(21)11-10-15-6-3-2-4-7-15/h2-9,12-14H,10-11,23H2,1H3,(H,24,28).
What are the key properties of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)propanamide?
2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)propanamide has a molecular weight of 428.95 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)propanamide is sourced from PubChem (CID 4919116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).