N-(cyanomethyl)-4-methyl-2-(3-pyrimidin-5-ylphenyl)pentanamide

C18H20N4O — CID 10902914

IUPACN-(cyanomethyl)-4-methyl-2-(3-pyrimidin-5-ylphenyl)pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2cncnc2)c1
InChIInChI=1S/C18H20N4O/c1-13(2)8-17(18(23)22-7-6-19)15-5-3-4-14(9-15)16-10-20-12-21-11-16/h3-5,9-13,17H,7-8H2,1-2H3,(H,22,23)
InChIKeyMADQTLUXXWHNRP-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.91
Rot. Bonds6

About N-(cyanomethyl)-4-methyl-2-(3-pyrimidin-5-ylphenyl)pentanamide

N-(cyanomethyl)-4-methyl-2-(3-pyrimidin-5-ylphenyl)pentanamide (PubChem CID 10902914) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-(3-pyrimidin-5-ylphenyl)pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-(3-pyrimidin-5-ylphenyl)pentanamide
PubChem CID10902914
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC NameN-(cyanomethyl)-4-methyl-2-(3-pyrimidin-5-ylphenyl)pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2cncnc2)c1
InChIInChI=1S/C18H20N4O/c1-13(2)8-17(18(23)22-7-6-19)15-5-3-4-14(9-15)16-10-20-12-21-11-16/h3-5,9-13,17H,7-8H2,1-2H3,(H,22,23)
InChIKeyMADQTLUXXWHNRP-UHFFFAOYSA-N
XLogP2.91
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-(3-pyrimidin-5-ylphenyl)pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-(3-pyrimidin-5-ylphenyl)pentanamide (CID 10902914) is N-(cyanomethyl)-4-methyl-2-(3-pyrimidin-5-ylphenyl)pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-(3-pyrimidin-5-ylphenyl)pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-(3-pyrimidin-5-ylphenyl)pentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2cncnc2)c1.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-(3-pyrimidin-5-ylphenyl)pentanamide?
The InChIKey is MADQTLUXXWHNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-13(2)8-17(18(23)22-7-6-19)15-5-3-4-14(9-15)16-10-20-12-21-11-16/h3-5,9-13,17H,7-8H2,1-2H3,(H,22,23).
What are the key properties of N-(cyanomethyl)-4-methyl-2-(3-pyrimidin-5-ylphenyl)pentanamide?
N-(cyanomethyl)-4-methyl-2-(3-pyrimidin-5-ylphenyl)pentanamide has a molecular weight of 308.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-(3-pyrimidin-5-ylphenyl)pentanamide is sourced from PubChem (CID 10902914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).