4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde

C10H14ClN3O2 — CID 106842900

IUPAC4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCCCO)n1
InChIInChI=1S/C10H14ClN3O2/c1-7-13-9(11)8(6-16)10(14-7)12-4-2-3-5-15/h6,15H,2-5H2,1H3,(H,12,13,14)
InChIKeyJZJXWAFPTCFDBE-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.44
Rot. Bonds6

About 4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde (PubChem CID 106842900) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde
PubChem CID106842900
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCCCO)n1
InChIInChI=1S/C10H14ClN3O2/c1-7-13-9(11)8(6-16)10(14-7)12-4-2-3-5-15/h6,15H,2-5H2,1H3,(H,12,13,14)
InChIKeyJZJXWAFPTCFDBE-UHFFFAOYSA-N
XLogP1.44
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(5-hydroxypentylamino)-2-methylpyrimidine-5-carbaldehyde
CID 107318334
4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde
CID 114152164
4-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]butanamide
CID 80732409
4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde
CID 114139469
3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide
CID 80732228
4-chloro-6-(2-ethoxyethylamino)-2-methylpyrimidine-5-carbaldehyde
CID 80731663
4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde
CID 114188159
4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde
CID 106116899
2-[2-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]ethoxy]acetamide
CID 106240012
4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde
CID 114156824
4-chloro-2-methyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 114186752
4-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde
CID 114177385

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde (CID 106842900) is 4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCCCCO)n1.
What is the InChIKey of 4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is JZJXWAFPTCFDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-7-13-9(11)8(6-16)10(14-7)12-4-2-3-5-15/h6,15H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 243.69 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 106842900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).