N-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide

C24H29N4OP — CID 166683091

IUPACN-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)(C)C)cc(-c3cncnc3C(C)C)n2)cc1P
InChIInChI=1S/C24H29N4OP/c1-14(2)22-18(12-25-13-26-22)20-10-17(23(29)28-24(4,5)6)9-19(27-20)16-8-7-15(3)21(30)11-16/h7-14H,30H2,1-6H3,(H,28,29)
InChIKeyXFDAHEYDZWDPBD-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.67
Rot. Bonds4

About N-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide

N-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide (PubChem CID 166683091) has the molecular formula C24H29N4OP and a molecular weight of 420.50 g/mol. Its IUPAC name is N-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide
PubChem CID166683091
Molecular FormulaC24H29N4OP
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC NameN-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)(C)C)cc(-c3cncnc3C(C)C)n2)cc1P
InChIInChI=1S/C24H29N4OP/c1-14(2)22-18(12-25-13-26-22)20-10-17(23(29)28-24(4,5)6)9-19(27-20)16-8-7-15(3)21(30)11-16/h7-14H,30H2,1-6H3,(H,28,29)
InChIKeyXFDAHEYDZWDPBD-UHFFFAOYSA-N
XLogP4.67
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide?
The IUPAC name of N-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide (CID 166683091) is N-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide?
The canonical SMILES for N-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide is Cc1ccc(-c2cc(C(=O)NC(C)(C)C)cc(-c3cncnc3C(C)C)n2)cc1P.
What is the InChIKey of N-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide?
The InChIKey is XFDAHEYDZWDPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N4OP/c1-14(2)22-18(12-25-13-26-22)20-10-17(23(29)28-24(4,5)6)9-19(27-20)16-8-7-15(3)21(30)11-16/h7-14H,30H2,1-6H3,(H,28,29).
What are the key properties of N-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide?
N-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide has a molecular weight of 420.50 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-methyl-3-phosphanylphenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide is sourced from PubChem (CID 166683091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).