2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine

C17H20ClFN4O2S — CID 112923076

IUPAC2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(c1cc(C)nc(Nc2ccc(F)c(Cl)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20ClFN4O2S/c1-3-23(13-6-7-26(24,25)10-13)16-8-11(2)20-17(22-16)21-12-4-5-15(19)14(18)9-12/h4-5,8-9,13H,3,6-7,10H2,1-2H3,(H,20,21,22)
InChIKeyRSIAEWBZADPUFQ-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.33
Rot. Bonds5

About 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine

2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine (PubChem CID 112923076) has the molecular formula C17H20ClFN4O2S and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
PubChem CID112923076
Molecular FormulaC17H20ClFN4O2S
Molecular Weight398.89 g/mol
Exact Mass398.10
IUPAC Name2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(c1cc(C)nc(Nc2ccc(F)c(Cl)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20ClFN4O2S/c1-3-23(13-6-7-26(24,25)10-13)16-8-11(2)20-17(22-16)21-12-4-5-15(19)14(18)9-12/h4-5,8-9,13H,3,6-7,10H2,1-2H3,(H,20,21,22)
InChIKeyRSIAEWBZADPUFQ-UHFFFAOYSA-N
XLogP3.33
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897612
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112923047
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923073
5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956729
2-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897606
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-pentylpyrimidine-2,4-diamine
CID 112923041
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112921983
N-[4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921979
6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112875162
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112923037
4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112921992
4-N-benzyl-2-N-(3-chloro-4-fluorophenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112918934

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine (CID 112923076) is 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine is CCN(c1cc(C)nc(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-ethyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is RSIAEWBZADPUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O2S/c1-3-23(13-6-7-26(24,25)10-13)16-8-11(2)20-17(22-16)21-12-4-5-15(19)14(18)9-12/h4-5,8-9,13H,3,6-7,10H2,1-2H3,(H,20,21,22).
What are the key properties of 2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine?
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 398.89 g/mol, XLogP of 3.33, 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-ethyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112923076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).