4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde

C12H18ClN3O2 — CID 114152164

IUPAC4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCCC(C)CO)n1
InChIInChI=1S/C12H18ClN3O2/c1-8(6-17)4-3-5-14-12-10(7-18)11(13)15-9(2)16-12/h7-8,17H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyZFMGHLDJFJZPPX-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.07
Rot. Bonds7

About 4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 114152164) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID114152164
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCCC(C)CO)n1
InChIInChI=1S/C12H18ClN3O2/c1-8(6-17)4-3-5-14-12-10(7-18)11(13)15-9(2)16-12/h7-8,17H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyZFMGHLDJFJZPPX-UHFFFAOYSA-N
XLogP2.07
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.07
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-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde
CID 106842900
4-chloro-6-(5-hydroxypentylamino)-2-methylpyrimidine-5-carbaldehyde
CID 107318334
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-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde
CID 114177385
4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde
CID 106116899
4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde
CID 114156824
4-chloro-6-(2-ethoxyethylamino)-2-methylpyrimidine-5-carbaldehyde
CID 80731663
4-chloro-2-methyl-6-[(1-propan-2-ylcyclopropyl)methylamino]pyrimidine-5-carbaldehyde
CID 114114412
4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde
CID 114188159
2-[2-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]ethoxy]acetamide
CID 106240012

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde (CID 114152164) is 4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCCCC(C)CO)n1.
What is the InChIKey of 4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is ZFMGHLDJFJZPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-8(6-17)4-3-5-14-12-10(7-18)11(13)15-9(2)16-12/h7-8,17H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of 4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 271.75 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 114152164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).