3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide

C14H15ClN4O — CID 3622553

IUPAC3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide
SMILESCC(C)(CCl)C(=O)Nc1ccnc(-c2ccncc2)n1
InChIInChI=1S/C14H15ClN4O/c1-14(2,9-15)13(20)19-11-5-8-17-12(18-11)10-3-6-16-7-4-10/h3-8H,9H2,1-2H3,(H,17,18,19,20)
InChIKeyKMBVYCYKELCXRT-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.74
Rot. Bonds4

About 3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide

3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide (PubChem CID 3622553) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide
PubChem CID3622553
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide
SMILESCC(C)(CCl)C(=O)Nc1ccnc(-c2ccncc2)n1
InChIInChI=1S/C14H15ClN4O/c1-14(2,9-15)13(20)19-11-5-8-17-12(18-11)10-3-6-16-7-4-10/h3-8H,9H2,1-2H3,(H,17,18,19,20)
InChIKeyKMBVYCYKELCXRT-UHFFFAOYSA-N
XLogP2.74
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide (CID 3622553) is 3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide is CC(C)(CCl)C(=O)Nc1ccnc(-c2ccncc2)n1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide?
The InChIKey is KMBVYCYKELCXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O/c1-14(2,9-15)13(20)19-11-5-8-17-12(18-11)10-3-6-16-7-4-10/h3-8H,9H2,1-2H3,(H,17,18,19,20).
What are the key properties of 3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide?
3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide has a molecular weight of 290.75 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-(2-pyridin-4-ylpyrimidin-4-yl)propanamide is sourced from PubChem (CID 3622553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).