4-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carbaldehyde

C12H18ClN3O2 — CID 80725812

IUPAC4-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carbaldehyde
SMILESCOCC(Nc1nc(C)nc(Cl)c1C=O)C(C)C
InChIInChI=1S/C12H18ClN3O2/c1-7(2)10(6-18-4)16-12-9(5-17)11(13)14-8(3)15-12/h5,7,10H,6H2,1-4H3,(H,14,15,16)
InChIKeyZBKGCYVJXCONPM-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.33
Rot. Bonds6

About 4-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80725812) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID80725812
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name4-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carbaldehyde
SMILESCOCC(Nc1nc(C)nc(Cl)c1C=O)C(C)C
InChIInChI=1S/C12H18ClN3O2/c1-7(2)10(6-18-4)16-12-9(5-17)11(13)14-8(3)15-12/h5,7,10H,6H2,1-4H3,(H,14,15,16)
InChIKeyZBKGCYVJXCONPM-UHFFFAOYSA-N
XLogP2.33
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde
CID 114177385
methyl 2-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanoate
CID 80732785
4-(but-3-yn-2-ylamino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
CID 106196454
4-N-(1-methoxy-3-methylbutan-2-yl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80841759
4-chloro-2-methyl-6-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 114168046
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-(1-pyrazol-1-ylpropan-2-ylamino)pyrimidine-5-carbaldehyde
CID 80732783
4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde
CID 114139469
4-chloro-2-methyl-6-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 80725960
4-chloro-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde
CID 80726659
4-chloro-2-methyl-6-[(1-propan-2-ylcyclopropyl)methylamino]pyrimidine-5-carbaldehyde
CID 114114412

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carbaldehyde (CID 80725812) is 4-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carbaldehyde is COCC(Nc1nc(C)nc(Cl)c1C=O)C(C)C.
What is the InChIKey of 4-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is ZBKGCYVJXCONPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-7(2)10(6-18-4)16-12-9(5-17)11(13)14-8(3)15-12/h5,7,10H,6H2,1-4H3,(H,14,15,16).
What are the key properties of 4-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 271.75 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80725812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).