4-chloro-2-methyl-6-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde

C14H21ClN4O — CID 114516480

IUPAC4-chloro-2-methyl-6-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCC2CCN(C)CC2)n1
InChIInChI=1S/C14H21ClN4O/c1-10-17-13(15)12(9-20)14(18-10)16-6-3-11-4-7-19(2)8-5-11/h9,11H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyXKIGIPLPYZLUPO-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.39
Rot. Bonds5

About 4-chloro-2-methyl-6-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde (PubChem CID 114516480) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde
PubChem CID114516480
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name4-chloro-2-methyl-6-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCC2CCN(C)CC2)n1
InChIInChI=1S/C14H21ClN4O/c1-10-17-13(15)12(9-20)14(18-10)16-6-3-11-4-7-19(2)8-5-11/h9,11H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyXKIGIPLPYZLUPO-UHFFFAOYSA-N
XLogP2.39
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.39
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-2-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidine-5-carbaldehyde
CID 80732693
4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde
CID 80725369
4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde
CID 114098545
4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde
CID 80732605
3-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrazin-2-amine
CID 114516461
4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde
CID 106842900
4-chloro-6-(5-hydroxypentylamino)-2-methylpyrimidine-5-carbaldehyde
CID 107318334
6-chloro-2,5-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-amine
CID 63730175
4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde
CID 114188159
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-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]butanamide
CID 80732409

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-6-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde (CID 114516480) is 4-chloro-2-methyl-6-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCCC2CCN(C)CC2)n1.
What is the InChIKey of 4-chloro-2-methyl-6-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde?
The InChIKey is XKIGIPLPYZLUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-10-17-13(15)12(9-20)14(18-10)16-6-3-11-4-7-19(2)8-5-11/h9,11H,3-8H2,1-2H3,(H,16,17,18).
What are the key properties of 4-chloro-2-methyl-6-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde has a molecular weight of 296.80 g/mol, XLogP of 2.39, 5 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-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 114516480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).