N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide

C21H19N3O4 — CID 97453164

IUPACN-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(N[C@@H]1COc2ccccc2C1)c1cnc(COc2ccccc2)[nH]c1=O
InChIInChI=1S/C21H19N3O4/c25-20(23-15-10-14-6-4-5-9-18(14)28-12-15)17-11-22-19(24-21(17)26)13-27-16-7-2-1-3-8-16/h1-9,11,15H,10,12-13H2,(H,23,25)(H,22,24,26)/t15-/m0/s1
InChIKeyZGBOYSGVCRTYMF-HNNXBMFYSA-N
MW377.40 g/mol
LogP2.08
Rot. Bonds5

About N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide

N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 97453164) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide
PubChem CID97453164
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC NameN-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(N[C@@H]1COc2ccccc2C1)c1cnc(COc2ccccc2)[nH]c1=O
InChIInChI=1S/C21H19N3O4/c25-20(23-15-10-14-6-4-5-9-18(14)28-12-15)17-11-22-19(24-21(17)26)13-27-16-7-2-1-3-8-16/h1-9,11,15H,10,12-13H2,(H,23,25)(H,22,24,26)/t15-/m0/s1
InChIKeyZGBOYSGVCRTYMF-HNNXBMFYSA-N
XLogP2.08
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 93499192
N-(3,4-dihydro-2H-chromen-3-yl)pyridine-3-carboxamide
CID 110751511
N-methyl-6-oxo-2-(phenoxymethyl)-N-(thian-4-yl)-1H-pyrimidine-5-carboxamide
CID 72888589
N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 94466647
3-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]pyrazine-2-carboxamide
CID 94066552
3-amino-N-(3,4-dihydro-2H-chromen-3-yl)pyrazine-2-carboxamide
CID 102556079
1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124590872
N-(3,4-dihydro-2H-chromen-3-yl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 70739420
5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one
CID 133112085
trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125131901
N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methylbutanamide
CID 94466633
4-chloro-N-(3,4-dihydro-2H-chromen-3-yl)benzamide
CID 110751510

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide (CID 97453164) is N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide is O=C(N[C@@H]1COc2ccccc2C1)c1cnc(COc2ccccc2)[nH]c1=O.
What is the InChIKey of N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is ZGBOYSGVCRTYMF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-20(23-15-10-14-6-4-5-9-18(14)28-12-15)17-11-22-19(24-21(17)26)13-27-16-7-2-1-3-8-16/h1-9,11,15H,10,12-13H2,(H,23,25)(H,22,24,26)/t15-/m0/s1.
What are the key properties of N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide?
N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 97453164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).