4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine

C24H27N7 — CID 59744210

IUPAC4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine
SMILES[C-]#[N+]c1cc(C)c(Nc2ccnc(NC3CCN(c4cncc(C)c4)CC3)n2)c(C)c1
InChIInChI=1S/C24H27N7/c1-16-11-21(15-26-14-16)31-9-6-19(7-10-31)28-24-27-8-5-22(30-24)29-23-17(2)12-20(25-4)13-18(23)3/h5,8,11-15,19H,6-7,9-10H2,1-3H3,(H2,27,28,29,30)
InChIKeyXFNYOGGMHVIEPY-UHFFFAOYSA-N
MW413.53 g/mol
LogP5.17
Rot. Bonds5

About 4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine

4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 59744210) has the molecular formula C24H27N7 and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine
PubChem CID59744210
Molecular FormulaC24H27N7
Molecular Weight413.53 g/mol
Exact Mass413.23
IUPAC Name4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine
SMILES[C-]#[N+]c1cc(C)c(Nc2ccnc(NC3CCN(c4cncc(C)c4)CC3)n2)c(C)c1
InChIInChI=1S/C24H27N7/c1-16-11-21(15-26-14-16)31-9-6-19(7-10-31)28-24-27-8-5-22(30-24)29-23-17(2)12-20(25-4)13-18(23)3/h5,8,11-15,19H,6-7,9-10H2,1-3H3,(H2,27,28,29,30)
InChIKeyXFNYOGGMHVIEPY-UHFFFAOYSA-N
XLogP5.17
TPSA70.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine (CID 59744210) is 4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine is [C-]#[N+]c1cc(C)c(Nc2ccnc(NC3CCN(c4cncc(C)c4)CC3)n2)c(C)c1.
What is the InChIKey of 4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is XFNYOGGMHVIEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7/c1-16-11-21(15-26-14-16)31-9-6-19(7-10-31)28-24-27-8-5-22(30-24)29-23-17(2)12-20(25-4)13-18(23)3/h5,8,11-15,19H,6-7,9-10H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine?
4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 413.53 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-isocyano-2,6-dimethylphenyl)-2-N-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59744210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).