4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde

C12H12ClN3OS — CID 66334837

IUPAC4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde
SMILESCCN(Cc1cccs1)c1ncnc(Cl)c1C=O
InChIInChI=1S/C12H12ClN3OS/c1-2-16(6-9-4-3-5-18-9)12-10(7-17)11(13)14-8-15-12/h3-5,7-8H,2,6H2,1H3
InChIKeyWNMNAKWPNAXNQC-UHFFFAOYSA-N
MW281.77 g/mol
LogP3.03
Rot. Bonds5

About 4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde

4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde (PubChem CID 66334837) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde
PubChem CID66334837
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde
SMILESCCN(Cc1cccs1)c1ncnc(Cl)c1C=O
InChIInChI=1S/C12H12ClN3OS/c1-2-16(6-9-4-3-5-18-9)12-10(7-17)11(13)14-8-15-12/h3-5,7-8H,2,6H2,1H3
InChIKeyWNMNAKWPNAXNQC-UHFFFAOYSA-N
XLogP3.03
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,5-diamine
CID 63023419
2-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]benzaldehyde
CID 61436638
4-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,5-diamine
CID 79915736
4-chloro-2-methyl-6-[methyl(2-thiophen-2-ylethyl)amino]pyrimidine-5-carbaldehyde
CID 80731639
3-(chloromethyl)-N-ethyl-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 61437900
N-ethyl-6-hydrazinyl-5-nitro-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 80896019
4-chloro-6-[2-hydroxyethyl(propyl)amino]pyrimidine-5-carbaldehyde
CID 66334833
6-chloro-N-methyl-5-propan-2-yl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 63729773
4-[bis(2-hydroxyethyl)amino]-6-chloropyrimidine-5-carbaldehyde
CID 66368184
4-[ethyl(thiophen-2-ylmethyl)amino]-2-methylbenzaldehyde
CID 62135933
5-amino-6-[ethyl(thiophen-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 103467817
2-chloro-N-ethyl-6-methyl-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 103320885

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde (CID 66334837) is 4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde is CCN(Cc1cccs1)c1ncnc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde?
The InChIKey is WNMNAKWPNAXNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-2-16(6-9-4-3-5-18-9)12-10(7-17)11(13)14-8-15-12/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde?
4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde has a molecular weight of 281.77 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66334837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).