2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine

C17H22N4O2S — CID 112889987

IUPAC2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCc1cccc(CNc2ccnc(N(C)C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C17H22N4O2S/c1-13-4-3-5-14(10-13)11-19-16-6-8-18-17(20-16)21(2)15-7-9-24(22,23)12-15/h3-6,8,10,15H,7,9,11-12H2,1-2H3,(H,18,19,20)
InChIKeyGINOOHPADRTAPX-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.02
Rot. Bonds5

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

2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 112889987) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID112889987
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCc1cccc(CNc2ccnc(N(C)C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C17H22N4O2S/c1-13-4-3-5-14(10-13)11-19-16-6-8-18-17(20-16)21(2)15-7-9-24(22,23)12-15/h3-6,8,10,15H,7,9,11-12H2,1-2H3,(H,18,19,20)
InChIKeyGINOOHPADRTAPX-UHFFFAOYSA-N
XLogP2.02
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896204
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-ethyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109309347
4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112883515
2-N,2-N-diethyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890009
4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896200
4-N-(2,3-dichlorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896247
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304598
4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896206
methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate
CID 112896229
4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112873377
2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 112896213
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112922013

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine (CID 112889987) is 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine is Cc1cccc(CNc2ccnc(N(C)C3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is GINOOHPADRTAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-13-4-3-5-14(10-13)11-19-16-6-8-18-17(20-16)21(2)15-7-9-24(22,23)12-15/h3-6,8,10,15H,7,9,11-12H2,1-2H3,(H,18,19,20).
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine?
2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 346.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112889987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).