3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one

C21H20ClN5O2S — CID 146918950

IUPAC3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one
SMILESCN(c1ccc(C2=NOC(CCC(=O)c3ccc(Cl)s3)C2)cc1)c1ccnc(N)n1
InChIInChI=1S/C21H20ClN5O2S/c1-27(20-10-11-24-21(23)25-20)14-4-2-13(3-5-14)16-12-15(29-26-16)6-7-17(28)18-8-9-19(22)30-18/h2-5,8-11,15H,6-7,12H2,1H3,(H2,23,24,25)
InChIKeyACUKHLAVCDHECQ-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.70
Rot. Bonds7

About 3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one

3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one (PubChem CID 146918950) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one
PubChem CID146918950
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC Name3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one
SMILESCN(c1ccc(C2=NOC(CCC(=O)c3ccc(Cl)s3)C2)cc1)c1ccnc(N)n1
InChIInChI=1S/C21H20ClN5O2S/c1-27(20-10-11-24-21(23)25-20)14-4-2-13(3-5-14)16-12-15(29-26-16)6-7-17(28)18-8-9-19(22)30-18/h2-5,8-11,15H,6-7,12H2,1H3,(H2,23,24,25)
InChIKeyACUKHLAVCDHECQ-UHFFFAOYSA-N
XLogP4.70
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one with MolForge

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Related Compounds

1-(5-chlorothiophen-2-yl)-3-[3-[4-[(2-ethoxy-4-pyridinyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
CID 158520975
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide
CID 146952095
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide
CID 159005397
5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 88591525
1-(5-chlorothiophen-2-yl)-3-[3-[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
CID 147449404
4-[4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-fluorophenyl]-1,4-oxazepan-5-one
CID 157213972
1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
CID 160650851
(5S)-3-[4-[amino-[2-(dimethylamino)ethyl]amino]phenyl]-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one
CID 58256496
5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 69251890
5-chloro-N-[[3-[4-(3-methyl-2-oxo-1H-pyridin-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 69252896
N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-methylpropanamide
CID 24715443
methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 133180331

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one?
The IUPAC name of 3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one (CID 146918950) is 3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one?
The canonical SMILES for 3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one is CN(c1ccc(C2=NOC(CCC(=O)c3ccc(Cl)s3)C2)cc1)c1ccnc(N)n1.
What is the InChIKey of 3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one?
The InChIKey is ACUKHLAVCDHECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-27(20-10-11-24-21(23)25-20)14-4-2-13(3-5-14)16-12-15(29-26-16)6-7-17(28)18-8-9-19(22)30-18/h2-5,8-11,15H,6-7,12H2,1H3,(H2,23,24,25).
What are the key properties of 3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one?
3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one has a molecular weight of 441.94 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one is sourced from PubChem (CID 146918950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).