2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine

C16H21N5O2S — CID 112895914

IUPAC2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
SMILESCN(C)c1ccc(Nc2nccc(NC3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C16H21N5O2S/c1-21(2)14-5-3-12(4-6-14)19-16-17-9-7-15(20-16)18-13-8-10-24(22,23)11-13/h3-7,9,13H,8,10-11H2,1-2H3,(H2,17,18,19,20)
InChIKeyHBWJMFIHIGNNRP-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.89
Rot. Bonds5

About 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine

2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine (PubChem CID 112895914) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
PubChem CID112895914
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
SMILESCN(C)c1ccc(Nc2nccc(NC3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C16H21N5O2S/c1-21(2)14-5-3-12(4-6-14)19-16-17-9-7-15(20-16)18-13-8-10-24(22,23)11-13/h3-7,9,13H,8,10-11H2,1-2H3,(H2,17,18,19,20)
InChIKeyHBWJMFIHIGNNRP-UHFFFAOYSA-N
XLogP1.89
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921770
3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954913
6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862012
N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112895908
2-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887148
2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887759
4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80839228
2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895932
4-N-(1,1-dioxothiolan-3-yl)-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112895930
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
2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921748

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine (CID 112895914) is 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine is CN(C)c1ccc(Nc2nccc(NC3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The InChIKey is HBWJMFIHIGNNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-21(2)14-5-3-12(4-6-14)19-16-17-9-7-15(20-16)18-13-8-10-24(22,23)11-13/h3-7,9,13H,8,10-11H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine has a molecular weight of 347.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112895914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).