2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid

C17H20ClN3O2S — CID 155530735

IUPAC2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid
SMILESCc1cccc(N(c2cc(Cl)nc(SCC(=O)O)n2)C(C)C)c1C
InChIInChI=1S/C17H20ClN3O2S/c1-10(2)21(13-7-5-6-11(3)12(13)4)15-8-14(18)19-17(20-15)24-9-16(22)23/h5-8,10H,9H2,1-4H3,(H,22,23)
InChIKeyRLSYUMYWJBGGGT-UHFFFAOYSA-N
MW365.89 g/mol
LogP4.47
Rot. Bonds6

About 2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid

2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 155530735) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is 2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID155530735
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Name2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid
SMILESCc1cccc(N(c2cc(Cl)nc(SCC(=O)O)n2)C(C)C)c1C
InChIInChI=1S/C17H20ClN3O2S/c1-10(2)21(13-7-5-6-11(3)12(13)4)15-8-14(18)19-17(20-15)24-9-16(22)23/h5-8,10H,9H2,1-4H3,(H,22,23)
InChIKeyRLSYUMYWJBGGGT-UHFFFAOYSA-N
XLogP4.47
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid
CID 5694
2-[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylacetic acid
CID 42753820
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7351315
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4265319
N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide
CID 3983689
ethyl 2-[4-chloro-6-(N,2,3-trimethylanilino)pyrimidin-2-yl]oxyacetate
CID 13413748
(3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid
CID 176690697
2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 5135355
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 42753930
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7144727
1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone
CID 42754050
N-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 4539621

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid (CID 155530735) is 2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid is Cc1cccc(N(c2cc(Cl)nc(SCC(=O)O)n2)C(C)C)c1C.
What is the InChIKey of 2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is RLSYUMYWJBGGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-10(2)21(13-7-5-6-11(3)12(13)4)15-8-14(18)19-17(20-15)24-9-16(22)23/h5-8,10H,9H2,1-4H3,(H,22,23).
What are the key properties of 2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid?
2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 365.89 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 155530735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).