N-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide

C18H21N3O3S — CID 72888589

IUPACN-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide
SMILESCN(C(=O)c1cnc(COc2ccccc2)[nH]c1=O)C1CCSCC1
InChIInChI=1S/C18H21N3O3S/c1-21(13-7-9-25-10-8-13)18(23)15-11-19-16(20-17(15)22)12-24-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,19,20,22)
InChIKeyWTPNLMSTZALZTA-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.32
Rot. Bonds5

About N-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide

N-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide (PubChem CID 72888589) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide
PubChem CID72888589
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide
SMILESCN(C(=O)c1cnc(COc2ccccc2)[nH]c1=O)C1CCSCC1
InChIInChI=1S/C18H21N3O3S/c1-21(13-7-9-25-10-8-13)18(23)15-11-19-16(20-17(15)22)12-24-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,19,20,22)
InChIKeyWTPNLMSTZALZTA-UHFFFAOYSA-N
XLogP2.32
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-6-oxo-2-(phenoxymethyl)-N-[(1R)-1-pyridin-3-ylpropyl]-1H-pyrimidine-5-carboxamide
CID 97115377
5-hydroxy-2-(phenoxymethyl)-1H-pyrimidin-6-one
CID 71185914
5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one
CID 133112085
2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 82168285
2-(phenoxymethyl)-5-[(3R)-3-propoxypiperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 97120908
N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide
CID 97453164
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 70740053
5-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one
CID 97134913
2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid
CID 43296386
2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 70725360
6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid
CID 100802359
2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 97147794

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide (CID 72888589) is N-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide is CN(C(=O)c1cnc(COc2ccccc2)[nH]c1=O)C1CCSCC1.
What is the InChIKey of N-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide?
The InChIKey is WTPNLMSTZALZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-21(13-7-9-25-10-8-13)18(23)15-11-19-16(20-17(15)22)12-24-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,19,20,22).
What are the key properties of N-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide?
N-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 72888589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).