4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine

C19H26N4O2S — CID 112896200

IUPAC4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
SMILESCN(c1nccc(Nc2ccc(C(C)(C)C)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O2S/c1-19(2,3)14-5-7-15(8-6-14)21-17-9-11-20-18(22-17)23(4)16-10-12-26(24,25)13-16/h5-9,11,16H,10,12-13H2,1-4H3,(H,20,21,22)
InChIKeyLVNKEVCDOMDQRQ-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.14
Rot. Bonds4

About 4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine

4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine (PubChem CID 112896200) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
PubChem CID112896200
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
SMILESCN(c1nccc(Nc2ccc(C(C)(C)C)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O2S/c1-19(2,3)14-5-7-15(8-6-14)21-17-9-11-20-18(22-17)23(4)16-10-12-26(24,25)13-16/h5-9,11,16H,10,12-13H2,1-4H3,(H,20,21,22)
InChIKeyLVNKEVCDOMDQRQ-UHFFFAOYSA-N
XLogP3.14
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193805
6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862100
4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896210
methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate
CID 112896229
4-N-(2,3-dichlorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896247
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112897673
4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896204
4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896206
4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112883515
2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 112896213
2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889987
4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897727

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine (CID 112896200) is 4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine is CN(c1nccc(Nc2ccc(C(C)(C)C)cc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is LVNKEVCDOMDQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-19(2,3)14-5-7-15(8-6-14)21-17-9-11-20-18(22-17)23(4)16-10-12-26(24,25)13-16/h5-9,11,16H,10,12-13H2,1-4H3,(H,20,21,22).
What are the key properties of 4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine?
4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 374.51 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112896200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).