4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde

C12H14ClN5O — CID 114156824

IUPAC4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCCc2ncc[nH]2)n1
InChIInChI=1S/C12H14ClN5O/c1-8-17-11(13)9(7-19)12(18-8)16-4-2-3-10-14-5-6-15-10/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17,18)
InChIKeyABAISRQZFHBODM-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.02
Rot. Bonds6

About 4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 114156824) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID114156824
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCCc2ncc[nH]2)n1
InChIInChI=1S/C12H14ClN5O/c1-8-17-11(13)9(7-19)12(18-8)16-4-2-3-10-14-5-6-15-10/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17,18)
InChIKeyABAISRQZFHBODM-UHFFFAOYSA-N
XLogP2.02
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.02
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-[2-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde
CID 106196793
4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde
CID 106842900
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
3,5,6-trichloro-N-[3-(1H-imidazol-2-yl)propyl]pyridin-2-amine
CID 114156826
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
4-chloro-2-methyl-6-[2-(1-methylimidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 80733189
3-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5,6-dimethylpyrazin-2-amine
CID 106196800
4-chloro-6-(2-ethoxyethylamino)-2-methylpyrimidine-5-carbaldehyde
CID 80731663
3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide
CID 80732228
4-chloro-2-methyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 114186752

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde (CID 114156824) is 4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCCCc2ncc[nH]2)n1.
What is the InChIKey of 4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is ABAISRQZFHBODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-8-17-11(13)9(7-19)12(18-8)16-4-2-3-10-14-5-6-15-10/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17,18).
What are the key properties of 4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 279.73 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 114156824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).