4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde

C13H21ClN4O — CID 114139469

IUPAC4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCCN(C)C(C)C)n1
InChIInChI=1S/C13H21ClN4O/c1-9(2)18(4)7-5-6-15-13-11(8-19)12(14)16-10(3)17-13/h8-9H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyZPSOSHKRLBJHCZ-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.39
Rot. Bonds7

About 4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde (PubChem CID 114139469) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde
PubChem CID114139469
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCCN(C)C(C)C)n1
InChIInChI=1S/C13H21ClN4O/c1-9(2)18(4)7-5-6-15-13-11(8-19)12(14)16-10(3)17-13/h8-9H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyZPSOSHKRLBJHCZ-UHFFFAOYSA-N
XLogP2.39
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.39
H-Bond Donors ≤ 51
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-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde
CID 114152164
4-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]butanamide
CID 80732409
4-chloro-6-(2-ethoxyethylamino)-2-methylpyrimidine-5-carbaldehyde
CID 80731663
4-chloro-6-[3-(1H-imidazol-2-yl)propylamino]-2-methylpyrimidine-5-carbaldehyde
CID 114156824
3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide
CID 80732228
6-N-ethyl-2,5-dimethyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine
CID 80795484
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
4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde
CID 114098545
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-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde (CID 114139469) is 4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCCCN(C)C(C)C)n1.
What is the InChIKey of 4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde?
The InChIKey is ZPSOSHKRLBJHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-9(2)18(4)7-5-6-15-13-11(8-19)12(14)16-10(3)17-13/h8-9H,5-7H2,1-4H3,(H,15,16,17).
What are the key properties of 4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde has a molecular weight of 284.79 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 114139469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).