N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine

C21H24N6O2 — CID 133386171

IUPACN-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
SMILESCCc1cc(NCc2ccn(C3CCCC3)n2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H24N6O2/c1-2-16-13-20(22-14-17-11-12-26(25-17)18-5-3-4-6-18)24-21(23-16)15-7-9-19(10-8-15)27(28)29/h7-13,18H,2-6,14H2,1H3,(H,22,23,24)
InChIKeyGNWRQOOYWUPXRQ-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.54
Rot. Bonds7

About N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine

N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine (PubChem CID 133386171) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
PubChem CID133386171
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC NameN-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
SMILESCCc1cc(NCc2ccn(C3CCCC3)n2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H24N6O2/c1-2-16-13-20(22-14-17-11-12-26(25-17)18-5-3-4-6-18)24-21(23-16)15-7-9-19(10-8-15)27(28)29/h7-13,18H,2-6,14H2,1H3,(H,22,23,24)
InChIKeyGNWRQOOYWUPXRQ-UHFFFAOYSA-N
XLogP4.54
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(cyclobutylmethyl)-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 60567693
6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133326094
6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 51120770
2-[6-[(1-cyclopentylpyrazol-3-yl)methylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137265053
6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133459088
4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine
CID 133279796
(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 122049460
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide
CID 133278074
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol
CID 60567668
(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 71861501
1-cyclohexyl-3-ethylpyrazole
CID 66014335
6-ethyl-N-[1-(4-methylmorpholin-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133386487

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine (CID 133386171) is N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine is CCc1cc(NCc2ccn(C3CCCC3)n2)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine?
The InChIKey is GNWRQOOYWUPXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-2-16-13-20(22-14-17-11-12-26(25-17)18-5-3-4-6-18)24-21(23-16)15-7-9-19(10-8-15)27(28)29/h7-13,18H,2-6,14H2,1H3,(H,22,23,24).
What are the key properties of N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine?
N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine has a molecular weight of 392.46 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 133386171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).