(2S)-1-(3-methylfuran-2-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

C15H16N4O4 — CID 95557246

IUPAC(2S)-1-(3-methylfuran-2-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
SMILESCc1ccoc1C(=O)N1CCN(c2ncccn2)C[C@H]1C(=O)O
InChIInChI=1S/C15H16N4O4/c1-10-3-8-23-12(10)13(20)19-7-6-18(9-11(19)14(21)22)15-16-4-2-5-17-15/h2-5,8,11H,6-7,9H2,1H3,(H,21,22)/t11-/m0/s1
InChIKeySIHPVEADOLKWAH-NSHDSACASA-N
MW316.32 g/mol
LogP0.79
Rot. Bonds3

About (2S)-1-(3-methylfuran-2-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

(2S)-1-(3-methylfuran-2-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid (PubChem CID 95557246) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is (2S)-1-(3-methylfuran-2-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-methylfuran-2-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
PubChem CID95557246
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name(2S)-1-(3-methylfuran-2-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
SMILESCc1ccoc1C(=O)N1CCN(c2ncccn2)C[C@H]1C(=O)O
InChIInChI=1S/C15H16N4O4/c1-10-3-8-23-12(10)13(20)19-7-6-18(9-11(19)14(21)22)15-16-4-2-5-17-15/h2-5,8,11H,6-7,9H2,1H3,(H,21,22)/t11-/m0/s1
InChIKeySIHPVEADOLKWAH-NSHDSACASA-N
XLogP0.79
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methylfuran-2-carbonyl)piperidine-2-carboxylic acid
CID 3150890
(2S)-4-hydroxy-1-(3-methylfuran-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61151938
3-(3-methylfuran-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 24711279
(3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057606
(2R)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 95555168
(2R)-1-[3-(2-methoxyphenyl)propanoyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 95550232
[(3S,5R)-3,5-dimethylpiperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 94182752
(3-methylfuran-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111102
ethyl 1-(3-methylfuran-2-carbonyl)piperidine-2-carboxylate
CID 78915855
(3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574082
1-(3-methylfuran-2-carbonyl)-N-(6-methyl-3-pyridinyl)piperazine-2-carboxamide
CID 56887634
1-(3-methylfuran-2-carbonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902026

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methylfuran-2-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-methylfuran-2-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid (CID 95557246) is (2S)-1-(3-methylfuran-2-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-methylfuran-2-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-methylfuran-2-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid is Cc1ccoc1C(=O)N1CCN(c2ncccn2)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3-methylfuran-2-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
The InChIKey is SIHPVEADOLKWAH-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N4O4/c1-10-3-8-23-12(10)13(20)19-7-6-18(9-11(19)14(21)22)15-16-4-2-5-17-15/h2-5,8,11H,6-7,9H2,1H3,(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-1-(3-methylfuran-2-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid?
(2S)-1-(3-methylfuran-2-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid has a molecular weight of 316.32 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methylfuran-2-carbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid is sourced from PubChem (CID 95557246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).