2-(5-chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde

C13H14ClN3OS — CID 87327467

IUPAC2-(5-chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde
SMILESCC(C)Nc1nccc(C(C=O)c2ccc(Cl)s2)n1
InChIInChI=1S/C13H14ClN3OS/c1-8(2)16-13-15-6-5-10(17-13)9(7-18)11-3-4-12(14)19-11/h3-9H,1-2H3,(H,15,16,17)
InChIKeyXHABQNKGCCUBDD-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.34
Rot. Bonds5

About 2-(5-chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde

2-(5-chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde (PubChem CID 87327467) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde
PubChem CID87327467
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name2-(5-chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde
SMILESCC(C)Nc1nccc(C(C=O)c2ccc(Cl)s2)n1
InChIInChI=1S/C13H14ClN3OS/c1-8(2)16-13-15-6-5-10(17-13)9(7-18)11-3-4-12(14)19-11/h3-9H,1-2H3,(H,15,16,17)
InChIKeyXHABQNKGCCUBDD-UHFFFAOYSA-N
XLogP3.34
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.34
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

N-(3-chlorophenethyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 11538014
N-(2-chlorophenethyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 11559783
N-(4-chlorophenethyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 11610430
5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide
CID 11524502
5-(2-aminopyrimidin-4-yl)-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide
CID 11544969
N-[(3-chlorophenyl)methyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 11566640
N-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide
CID 11567241
5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(methylamino)propyl]thiophene-2-carboxamide
CID 11574919
5-(2-aminopyrimidin-4-yl)-N-[2-(2-chlorophenyl)ethyl]thiophene-2-carboxamide
CID 11602919
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 11618836
N-[(2-chlorophenyl)methyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 11639052
N-[(4-chlorophenyl)methyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 11660457

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde (CID 87327467) is 2-(5-chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde is CC(C)Nc1nccc(C(C=O)c2ccc(Cl)s2)n1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde?
The InChIKey is XHABQNKGCCUBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-8(2)16-13-15-6-5-10(17-13)9(7-18)11-3-4-12(14)19-11/h3-9H,1-2H3,(H,15,16,17).
What are the key properties of 2-(5-chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde?
2-(5-chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde has a molecular weight of 295.80 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-2-[2-(propan-2-ylamino)pyrimidin-4-yl]acetaldehyde is sourced from PubChem (CID 87327467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).