N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide

C18H21N5O3 — CID 90545987

IUPACN-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide
SMILESCC1CCN(c2cc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)ncn2)CC1
InChIInChI=1S/C18H21N5O3/c1-13-6-8-22(9-7-13)17-11-16(19-12-20-17)21-18(24)10-14-2-4-15(5-3-14)23(25)26/h2-5,11-13H,6-10H2,1H3,(H,19,20,21,24)
InChIKeyAMSQSXCZSGQICW-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.80
Rot. Bonds5

About N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide

N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide (PubChem CID 90545987) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide
PubChem CID90545987
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide
SMILESCC1CCN(c2cc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)ncn2)CC1
InChIInChI=1S/C18H21N5O3/c1-13-6-8-22(9-7-13)17-11-16(19-12-20-17)21-18(24)10-14-2-4-15(5-3-14)23(25)26/h2-5,11-13H,6-10H2,1H3,(H,19,20,21,24)
InChIKeyAMSQSXCZSGQICW-UHFFFAOYSA-N
XLogP2.80
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide (CID 90545987) is N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide is CC1CCN(c2cc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)ncn2)CC1.
What is the InChIKey of N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide?
The InChIKey is AMSQSXCZSGQICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-13-6-8-22(9-7-13)17-11-16(19-12-20-17)21-18(24)10-14-2-4-15(5-3-14)23(25)26/h2-5,11-13H,6-10H2,1H3,(H,19,20,21,24).
What are the key properties of N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide?
N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide has a molecular weight of 355.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 90545987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).