1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide

C19H22N4O4S — CID 16832360

IUPAC1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)NCC2CCCO2)ncc(C(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C19H22N4O4S/c1-23-18(26)15(17(25)22-13-6-3-2-4-7-13)11-21-19(23)28-12-16(24)20-10-14-8-5-9-27-14/h2-4,6-7,11,14H,5,8-10,12H2,1H3,(H,20,24)(H,22,25)
InChIKeyQFBZJHBHMZDIDJ-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.42
Rot. Bonds7

About 1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide

1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide (PubChem CID 16832360) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide
PubChem CID16832360
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)NCC2CCCO2)ncc(C(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C19H22N4O4S/c1-23-18(26)15(17(25)22-13-6-3-2-4-7-13)11-21-19(23)28-12-16(24)20-10-14-8-5-9-27-14/h2-4,6-7,11,14H,5,8-10,12H2,1H3,(H,20,24)(H,22,25)
InChIKeyQFBZJHBHMZDIDJ-UHFFFAOYSA-N
XLogP1.42
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 3241499
CID 3241499
CID 3241698
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CID 4055084
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide?
The IUPAC name of 1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide (CID 16832360) is 1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide is Cn1c(SCC(=O)NCC2CCCO2)ncc(C(=O)Nc2ccccc2)c1=O.
What is the InChIKey of 1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide?
The InChIKey is QFBZJHBHMZDIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-23-18(26)15(17(25)22-13-6-3-2-4-7-13)11-21-19(23)28-12-16(24)20-10-14-8-5-9-27-14/h2-4,6-7,11,14H,5,8-10,12H2,1H3,(H,20,24)(H,22,25).
What are the key properties of 1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide?
1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 16832360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).