N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine

C23H25N5O2 — CID 66587755

IUPACN-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine
SMILESCc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3[N+](=O)[O-])ncn2)c1
InChIInChI=1S/C23H25N5O2/c1-17-6-5-7-18(12-17)15-24-23-14-21(25-16-26-23)20-13-19(8-9-22(20)28(29)30)27-10-3-2-4-11-27/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,24,25,26)
InChIKeyKXKWXBCFJQFSCY-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.96
Rot. Bonds6

About N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine

N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine (PubChem CID 66587755) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine
PubChem CID66587755
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC NameN-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine
SMILESCc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3[N+](=O)[O-])ncn2)c1
InChIInChI=1S/C23H25N5O2/c1-17-6-5-7-18(12-17)15-24-23-14-21(25-16-26-23)20-13-19(8-9-22(20)28(29)30)27-10-3-2-4-11-27/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,24,25,26)
InChIKeyKXKWXBCFJQFSCY-UHFFFAOYSA-N
XLogP4.96
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.96
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-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine?
The IUPAC name of N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine (CID 66587755) is N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine is Cc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3[N+](=O)[O-])ncn2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine?
The InChIKey is KXKWXBCFJQFSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-17-6-5-7-18(12-17)15-24-23-14-21(25-16-26-23)20-13-19(8-9-22(20)28(29)30)27-10-3-2-4-11-27/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,24,25,26).
What are the key properties of N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine?
N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine has a molecular weight of 403.49 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 66587755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).