3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide

C9H11ClN4O2 — CID 80732228

IUPAC3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide
SMILESCc1nc(Cl)c(C=O)c(NCCC(N)=O)n1
InChIInChI=1S/C9H11ClN4O2/c1-5-13-8(10)6(4-15)9(14-5)12-3-2-7(11)16/h4H,2-3H2,1H3,(H2,11,16)(H,12,13,14)
InChIKeyRJGXNTXPWXFCSU-UHFFFAOYSA-N
MW242.67 g/mol
LogP0.54
Rot. Bonds5

About 3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide

3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide (PubChem CID 80732228) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is 3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide.

Molecular Properties

Compound Name3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide
PubChem CID80732228
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Name3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide
SMILESCc1nc(Cl)c(C=O)c(NCCC(N)=O)n1
InChIInChI=1S/C9H11ClN4O2/c1-5-13-8(10)6(4-15)9(14-5)12-3-2-7(11)16/h4H,2-3H2,1H3,(H2,11,16)(H,12,13,14)
InChIKeyRJGXNTXPWXFCSU-UHFFFAOYSA-N
XLogP0.54
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]butanamide
CID 80732409
2-[2-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]ethoxy]acetamide
CID 106240012
4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde
CID 106842900
4-chloro-6-(5-hydroxypentylamino)-2-methylpyrimidine-5-carbaldehyde
CID 107318334
4-chloro-6-(2-ethoxyethylamino)-2-methylpyrimidine-5-carbaldehyde
CID 80731663
4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde
CID 114152164
4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde
CID 114188159
methyl 2-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanoate
CID 80732785
4-chloro-2-methyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 114186752
4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde
CID 114139469
4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde
CID 114098545
4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde
CID 80732797

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide?
The IUPAC name of 3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide (CID 80732228) is 3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide.
What is the SMILES notation for 3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide?
The canonical SMILES for 3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide is Cc1nc(Cl)c(C=O)c(NCCC(N)=O)n1.
What is the InChIKey of 3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide?
The InChIKey is RJGXNTXPWXFCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O2/c1-5-13-8(10)6(4-15)9(14-5)12-3-2-7(11)16/h4H,2-3H2,1H3,(H2,11,16)(H,12,13,14).
What are the key properties of 3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide?
3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide has a molecular weight of 242.67 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide is sourced from PubChem (CID 80732228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).