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

C12H18ClN3O2 — CID 114177385

IUPAC4-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NC(CCO)C(C)C)n1
InChIInChI=1S/C12H18ClN3O2/c1-7(2)10(4-5-17)16-12-9(6-18)11(13)14-8(3)15-12/h6-7,10,17H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyIQCQLRSNBNCNRQ-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.07
Rot. Bonds6

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

4-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 114177385) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID114177385
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name4-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NC(CCO)C(C)C)n1
InChIInChI=1S/C12H18ClN3O2/c1-7(2)10(4-5-17)16-12-9(6-18)11(13)14-8(3)15-12/h6-7,10,17H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyIQCQLRSNBNCNRQ-UHFFFAOYSA-N
XLogP2.07
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde (CID 114177385) is 4-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NC(CCO)C(C)C)n1.
What is the InChIKey of 4-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is IQCQLRSNBNCNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-7(2)10(4-5-17)16-12-9(6-18)11(13)14-8(3)15-12/h6-7,10,17H,4-5H2,1-3H3,(H,14,15,16).
What are the key properties of 4-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 271.75 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 114177385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).