1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

C23H25N7O3 — CID 133301699

IUPAC1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCc1cc(NCc2cccnc2N2CCCC(C(N)=O)C2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C23H25N7O3/c1-15-11-20(28-22(27-15)16-5-2-8-19(12-16)30(32)33)26-13-17-6-3-9-25-23(17)29-10-4-7-18(14-29)21(24)31/h2-3,5-6,8-9,11-12,18H,4,7,10,13-14H2,1H3,(H2,24,31)(H,26,27,28)
InChIKeySZVAQOVHEXUDQH-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.07
Rot. Bonds7

About 1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 133301699) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID133301699
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCc1cc(NCc2cccnc2N2CCCC(C(N)=O)C2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C23H25N7O3/c1-15-11-20(28-22(27-15)16-5-2-8-19(12-16)30(32)33)26-13-17-6-3-9-25-23(17)29-10-4-7-18(14-29)21(24)31/h2-3,5-6,8-9,11-12,18H,4,7,10,13-14H2,1H3,(H2,24,31)(H,26,27,28)
InChIKeySZVAQOVHEXUDQH-UHFFFAOYSA-N
XLogP3.07
TPSA140.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (CID 133301699) is 1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is Cc1cc(NCc2cccnc2N2CCCC(C(N)=O)C2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is SZVAQOVHEXUDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-15-11-20(28-22(27-15)16-5-2-8-19(12-16)30(32)33)26-13-17-6-3-9-25-23(17)29-10-4-7-18(14-29)21(24)31/h2-3,5-6,8-9,11-12,18H,4,7,10,13-14H2,1H3,(H2,24,31)(H,26,27,28).
What are the key properties of 1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 133301699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).