4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine

C19H22N4O2 — CID 133301674

IUPAC4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
SMILESCc1cc(N2CCCC2C2CCC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H22N4O2/c1-13-11-18(22-10-4-9-17(22)14-5-2-6-14)21-19(20-13)15-7-3-8-16(12-15)23(24)25/h3,7-8,11-12,14,17H,2,4-6,9-10H2,1H3
InChIKeyUALQWXBBJDXVPG-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.13
Rot. Bonds4

About 4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine

4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine (PubChem CID 133301674) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine.

Molecular Properties

Compound Name4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
PubChem CID133301674
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
SMILESCc1cc(N2CCCC2C2CCC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H22N4O2/c1-13-11-18(22-10-4-9-17(22)14-5-2-6-14)21-19(20-13)15-7-3-8-16(12-15)23(24)25/h3,7-8,11-12,14,17H,2,4-6,9-10H2,1H3
InChIKeyUALQWXBBJDXVPG-UHFFFAOYSA-N
XLogP4.13
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 55827189
4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133278366
7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133301932
4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine
CID 133300618
6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133274248
6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
CID 62742267
4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133305848
1-(2-chloro-6-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65324380
N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide
CID 133273099
6-methyl-2-(3-nitrophenyl)-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrimidin-4-amine
CID 133305893
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735395

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine?
The IUPAC name of 4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine (CID 133301674) is 4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine.
What is the SMILES notation for 4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine?
The canonical SMILES for 4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine is Cc1cc(N2CCCC2C2CCC2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine?
The InChIKey is UALQWXBBJDXVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-13-11-18(22-10-4-9-17(22)14-5-2-6-14)21-19(20-13)15-7-3-8-16(12-15)23(24)25/h3,7-8,11-12,14,17H,2,4-6,9-10H2,1H3.
What are the key properties of 4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine?
4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine has a molecular weight of 338.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine is sourced from PubChem (CID 133301674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).