4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide

C20H26N6O3 — CID 86855251

IUPAC4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide
SMILESCc1cc(N2CCN(C(=O)NCc3cccc([N+](=O)[O-])c3)CC2)nc(C(C)C)n1
InChIInChI=1S/C20H26N6O3/c1-14(2)19-22-15(3)11-18(23-19)24-7-9-25(10-8-24)20(27)21-13-16-5-4-6-17(12-16)26(28)29/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,21,27)
InChIKeyAHTHJCKJXDYHHL-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.85
Rot. Bonds5

About 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide

4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide (PubChem CID 86855251) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide
PubChem CID86855251
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide
SMILESCc1cc(N2CCN(C(=O)NCc3cccc([N+](=O)[O-])c3)CC2)nc(C(C)C)n1
InChIInChI=1S/C20H26N6O3/c1-14(2)19-22-15(3)11-18(23-19)24-7-9-25(10-8-24)20(27)21-13-16-5-4-6-17(12-16)26(28)29/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,21,27)
InChIKeyAHTHJCKJXDYHHL-UHFFFAOYSA-N
XLogP2.85
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(furan-3-ylmethyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 51085032
N-(2-methoxyethyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 51074345
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 31858108
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 55457720
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 55433262
N-(3-chlorophenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 27734883
N-(4-methoxyphenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 30938906
N-(2-methoxyphenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 27734888
1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032292
(2R)-N-[(4-methylphenyl)methyl]-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 25487651
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 42895887
3-(4-ethylphenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 38711927

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide (CID 86855251) is 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide is Cc1cc(N2CCN(C(=O)NCc3cccc([N+](=O)[O-])c3)CC2)nc(C(C)C)n1.
What is the InChIKey of 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is AHTHJCKJXDYHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-14(2)19-22-15(3)11-18(23-19)24-7-9-25(10-8-24)20(27)21-13-16-5-4-6-17(12-16)26(28)29/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,21,27).
What are the key properties of 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide?
4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 86855251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).