2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine

C16H18ClFN4O2S — CID 112897612

IUPAC2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
SMILESCCN(c1ccnc(Nc2ccc(F)c(Cl)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18ClFN4O2S/c1-2-22(12-6-8-25(23,24)10-12)15-5-7-19-16(21-15)20-11-3-4-14(18)13(17)9-11/h3-5,7,9,12H,2,6,8,10H2,1H3,(H,19,20,21)
InChIKeyGFPTWQDSFSLQLG-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.03
Rot. Bonds5

About 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine

2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine (PubChem CID 112897612) has the molecular formula C16H18ClFN4O2S and a molecular weight of 384.86 g/mol. Its IUPAC name is 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
PubChem CID112897612
Molecular FormulaC16H18ClFN4O2S
Molecular Weight384.86 g/mol
Exact Mass384.08
IUPAC Name2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
SMILESCCN(c1ccnc(Nc2ccc(F)c(Cl)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18ClFN4O2S/c1-2-22(12-6-8-25(23,24)10-12)15-5-7-19-16(21-15)20-11-3-4-14(18)13(17)9-11/h3-5,7,9,12H,2,6,8,10H2,1H3,(H,19,20,21)
InChIKeyGFPTWQDSFSLQLG-UHFFFAOYSA-N
XLogP3.03
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923076
2-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897606
3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112897642
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112897632
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112882155
4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897727
2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112883718
2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897601
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890433
5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956729
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112897622
4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109215038

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine (CID 112897612) is 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine is CCN(c1ccnc(Nc2ccc(F)c(Cl)c2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine?
The InChIKey is GFPTWQDSFSLQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O2S/c1-2-22(12-6-8-25(23,24)10-12)15-5-7-19-16(21-15)20-11-3-4-14(18)13(17)9-11/h3-5,7,9,12H,2,6,8,10H2,1H3,(H,19,20,21).
What are the key properties of 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine?
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine has a molecular weight of 384.86 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 112897612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).