2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine

C14H14F2N4O2S — CID 112895932

IUPAC2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
SMILESO=S1(=O)CCC(Nc2ccnc(Nc3ccc(F)cc3F)n2)C1
InChIInChI=1S/C14H14F2N4O2S/c15-9-1-2-12(11(16)7-9)19-14-17-5-3-13(20-14)18-10-4-6-23(21,22)8-10/h1-3,5,7,10H,4,6,8H2,(H2,17,18,19,20)
InChIKeyFMYGXOOJDBIVIH-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.10
Rot. Bonds4

About 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine

2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine (PubChem CID 112895932) has the molecular formula C14H14F2N4O2S and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
PubChem CID112895932
Molecular FormulaC14H14F2N4O2S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC Name2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
SMILESO=S1(=O)CCC(Nc2ccnc(Nc3ccc(F)cc3F)n2)C1
InChIInChI=1S/C14H14F2N4O2S/c15-9-1-2-12(11(16)7-9)19-14-17-5-3-13(20-14)18-10-4-6-23(21,22)8-10/h1-3,5,7,10H,4,6,8H2,(H2,17,18,19,20)
InChIKeyFMYGXOOJDBIVIH-UHFFFAOYSA-N
XLogP2.10
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112895930
2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine
CID 112896147
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895914
N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112895908
4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80839228
4-N-tert-butyl-2-N-(2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112899771
2-N-[(3S)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333491
2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333489
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112954949
6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109159404
2-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887148
4-N-(1,1-dioxothiolan-3-yl)-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893300

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine (CID 112895932) is 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine is O=S1(=O)CCC(Nc2ccnc(Nc3ccc(F)cc3F)n2)C1.
What is the InChIKey of 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The InChIKey is FMYGXOOJDBIVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O2S/c15-9-1-2-12(11(16)7-9)19-14-17-5-3-13(20-14)18-10-4-6-23(21,22)8-10/h1-3,5,7,10H,4,6,8H2,(H2,17,18,19,20).
What are the key properties of 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine has a molecular weight of 340.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112895932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).