4-chloro-6-[1-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde

C12H14ClN5O — CID 106196315

IUPAC4-chloro-6-[1-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCCC(Nc1nc(C)nc(Cl)c1C=O)c1ncc[nH]1
InChIInChI=1S/C12H14ClN5O/c1-3-9(12-14-4-5-15-12)18-11-8(6-19)10(13)16-7(2)17-11/h4-6,9H,3H2,1-2H3,(H,14,15)(H,16,17,18)
InChIKeyPIBCTNJZSUDWMT-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.54
Rot. Bonds5

About 4-chloro-6-[1-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[1-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 106196315) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-chloro-6-[1-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[1-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID106196315
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name4-chloro-6-[1-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCCC(Nc1nc(C)nc(Cl)c1C=O)c1ncc[nH]1
InChIInChI=1S/C12H14ClN5O/c1-3-9(12-14-4-5-15-12)18-11-8(6-19)10(13)16-7(2)17-11/h4-6,9H,3H2,1-2H3,(H,14,15)(H,16,17,18)
InChIKeyPIBCTNJZSUDWMT-UHFFFAOYSA-N
XLogP2.54
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.54
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-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[1-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde (CID 106196315) is 4-chloro-6-[1-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[1-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[1-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde is CCC(Nc1nc(C)nc(Cl)c1C=O)c1ncc[nH]1.
What is the InChIKey of 4-chloro-6-[1-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is PIBCTNJZSUDWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-3-9(12-14-4-5-15-12)18-11-8(6-19)10(13)16-7(2)17-11/h4-6,9H,3H2,1-2H3,(H,14,15)(H,16,17,18).
What are the key properties of 4-chloro-6-[1-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[1-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 279.73 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 106196315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).