3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide

C9H12ClN3O — CID 61016398

IUPAC3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide
SMILESCc1nccc(CNC(=O)CCCl)n1
InChIInChI=1S/C9H12ClN3O/c1-7-11-5-3-8(13-7)6-12-9(14)2-4-10/h3,5H,2,4,6H2,1H3,(H,12,14)
InChIKeyUIRLBUGVEFUEDO-UHFFFAOYSA-N
MW213.67 g/mol
LogP1.03
Rot. Bonds4

About 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide

3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide (PubChem CID 61016398) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide
PubChem CID61016398
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide
SMILESCc1nccc(CNC(=O)CCCl)n1
InChIInChI=1S/C9H12ClN3O/c1-7-11-5-3-8(13-7)6-12-9(14)2-4-10/h3,5H,2,4,6H2,1H3,(H,12,14)
InChIKeyUIRLBUGVEFUEDO-UHFFFAOYSA-N
XLogP1.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methylpyrimidin-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 61016997
2-(2,6-dichlorophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]acetamide
CID 47312763
2-(2-aminophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]acetamide
CID 61138716
2-(2-aminoethoxy)-N-[(2-methylpyrimidin-4-yl)methyl]acetamide
CID 79474047
2-(cyclopentylamino)-N-[(2-methylpyrimidin-4-yl)methyl]acetamide
CID 54901558
2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid
CID 115923726
2,6-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-4-carboxamide
CID 61053110
1-[(4-chlorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47323613
2-(1-aminocyclopentyl)-N-[(2-methylpyrimidin-4-yl)methyl]acetamide
CID 64678565
N-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]propanamide
CID 62326409
2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 82821483
2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid
CID 76993148

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide?
The IUPAC name of 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide (CID 61016398) is 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide.
What is the SMILES notation for 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide?
The canonical SMILES for 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide is Cc1nccc(CNC(=O)CCCl)n1.
What is the InChIKey of 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide?
The InChIKey is UIRLBUGVEFUEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-7-11-5-3-8(13-7)6-12-9(14)2-4-10/h3,5H,2,4,6H2,1H3,(H,12,14).
What are the key properties of 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide?
3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide has a molecular weight of 213.67 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide is sourced from PubChem (CID 61016398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).