4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde

C14H14ClN3O2 — CID 66368177

IUPAC4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde
SMILESCOc1ccc(CCNc2ncnc(Cl)c2C=O)cc1
InChIInChI=1S/C14H14ClN3O2/c1-20-11-4-2-10(3-5-11)6-7-16-14-12(8-19)13(15)17-9-18-14/h2-5,8-9H,6-7H2,1H3,(H,16,17,18)
InChIKeyYRNIEHUQQNZQMF-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.61
Rot. Bonds6

About 4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde

4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde (PubChem CID 66368177) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde
PubChem CID66368177
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde
SMILESCOc1ccc(CCNc2ncnc(Cl)c2C=O)cc1
InChIInChI=1S/C14H14ClN3O2/c1-20-11-4-2-10(3-5-11)6-7-16-14-12(8-19)13(15)17-9-18-14/h2-5,8-9H,6-7H2,1H3,(H,16,17,18)
InChIKeyYRNIEHUQQNZQMF-UHFFFAOYSA-N
XLogP2.61
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.61
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-6-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde
CID 79756018
5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 18982854
5-chloro-6-(1-fluoroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 18982877
4-chloro-6-(pentylamino)pyrimidine-5-carbaldehyde
CID 66368178
4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde
CID 66334683
N-[2-(4-methoxyphenyl)ethyl]pteridin-4-amine
CID 58174186
4-chloro-6-[3-(dimethylamino)propylamino]pyrimidine-5-carbaldehyde
CID 66366320
2,5-dichloro-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 79632889
4-chloro-6-[2-(1H-imidazol-5-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 106195043
4-chloro-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 66366338
4-chloro-6-[4-(dimethylamino)butylamino]pyrimidine-5-carbaldehyde
CID 66366743
6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 118129224

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde (CID 66368177) is 4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde is COc1ccc(CCNc2ncnc(Cl)c2C=O)cc1.
What is the InChIKey of 4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde?
The InChIKey is YRNIEHUQQNZQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-20-11-4-2-10(3-5-11)6-7-16-14-12(8-19)13(15)17-9-18-14/h2-5,8-9H,6-7H2,1H3,(H,16,17,18).
What are the key properties of 4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde?
4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde has a molecular weight of 291.74 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66368177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).