6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine

C16H18ClN3O2S — CID 133388376

IUPAC6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine
SMILESCCc1c(Cl)nc(-c2ccccc2)nc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H18ClN3O2S/c1-2-13-14(17)19-15(11-6-4-3-5-7-11)20-16(13)18-12-8-9-23(21,22)10-12/h3-7,12H,2,8-10H2,1H3,(H,18,19,20)
InChIKeyBIOXBQQDUYSIAE-UHFFFAOYSA-N
MW351.86 g/mol
LogP2.96
Rot. Bonds4

About 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine

6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine (PubChem CID 133388376) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine
PubChem CID133388376
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine
SMILESCCc1c(Cl)nc(-c2ccccc2)nc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H18ClN3O2S/c1-2-13-14(17)19-15(11-6-4-3-5-7-11)20-16(13)18-12-8-9-23(21,22)10-12/h3-7,12H,2,8-10H2,1H3,(H,18,19,20)
InChIKeyBIOXBQQDUYSIAE-UHFFFAOYSA-N
XLogP2.96
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(6-chloro-5-ethyl-2-phenylpyrimidin-4-yl)amino]piperidin-1-yl]-(furan-2-yl)methanone
CID 133388434
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine
CID 112880169
N-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine
CID 40952403
4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine
CID 176849205
N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 41138262
2-[(dimethylamino)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133278793
3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid
CID 80517540
5-chloro-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 80784884
N-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine
CID 112881510
2-chloro-N-(1,1-dioxothiolan-3-yl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 103320494
4,6-dichloro-2-phenyl-5-propylpyrimidine
CID 46705663
N-(1,1-dioxothiolan-3-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 16557779

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine (CID 133388376) is 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine is CCc1c(Cl)nc(-c2ccccc2)nc1NC1CCS(=O)(=O)C1.
What is the InChIKey of 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine?
The InChIKey is BIOXBQQDUYSIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-2-13-14(17)19-15(11-6-4-3-5-7-11)20-16(13)18-12-8-9-23(21,22)10-12/h3-7,12H,2,8-10H2,1H3,(H,18,19,20).
What are the key properties of 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine?
6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine has a molecular weight of 351.86 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 133388376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).