(4R)-N-(3-imidazol-1-ylpropyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide

C16H19N5O2S — CID 95213208

IUPAC(4R)-N-(3-imidazol-1-ylpropyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCCCn2ccnc2)[C@H](c2cccs2)NC(=O)N1
InChIInChI=1S/C16H19N5O2S/c1-11-13(14(20-16(23)19-11)12-4-2-9-24-12)15(22)18-5-3-7-21-8-6-17-10-21/h2,4,6,8-10,14H,3,5,7H2,1H3,(H,18,22)(H2,19,20,23)/t14-/m0/s1
InChIKeyOTMZDRCMQFOCQT-AWEZNQCLSA-N
MW345.43 g/mol
LogP1.78
Rot. Bonds6

About (4R)-N-(3-imidazol-1-ylpropyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-N-(3-imidazol-1-ylpropyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 95213208) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is (4R)-N-(3-imidazol-1-ylpropyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(3-imidazol-1-ylpropyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID95213208
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name(4R)-N-(3-imidazol-1-ylpropyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCCCn2ccnc2)[C@H](c2cccs2)NC(=O)N1
InChIInChI=1S/C16H19N5O2S/c1-11-13(14(20-16(23)19-11)12-4-2-9-24-12)15(22)18-5-3-7-21-8-6-17-10-21/h2,4,6,8-10,14H,3,5,7H2,1H3,(H,18,22)(H2,19,20,23)/t14-/m0/s1
InChIKeyOTMZDRCMQFOCQT-AWEZNQCLSA-N
XLogP1.78
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide
CID 13371093
N-(6-imidazol-1-ylhexyl)thiophene-2-carboxamide
CID 110442375
N-(3,4-dimethylphenyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3143200
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 47447578
(2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95739107
2,3-difluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 62649023
N-(3-imidazol-1-ylpropyl)-4-(thiophen-2-ylsulfonylamino)benzamide
CID 30944474
N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzamide
CID 3274730
N-(3-imidazol-1-ylpropyl)thiophene-2-carbothioamide
CID 24994520
N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide
CID 39847983
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 4994763
5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide
CID 65307454

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(3-imidazol-1-ylpropyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-N-(3-imidazol-1-ylpropyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 95213208) is (4R)-N-(3-imidazol-1-ylpropyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-N-(3-imidazol-1-ylpropyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-N-(3-imidazol-1-ylpropyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)NCCCn2ccnc2)[C@H](c2cccs2)NC(=O)N1.
What is the InChIKey of (4R)-N-(3-imidazol-1-ylpropyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is OTMZDRCMQFOCQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-11-13(14(20-16(23)19-11)12-4-2-9-24-12)15(22)18-5-3-7-21-8-6-17-10-21/h2,4,6,8-10,14H,3,5,7H2,1H3,(H,18,22)(H2,19,20,23)/t14-/m0/s1.
What are the key properties of (4R)-N-(3-imidazol-1-ylpropyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-N-(3-imidazol-1-ylpropyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 345.43 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(3-imidazol-1-ylpropyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 95213208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).