6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine

C19H26N4O2S — CID 112862100

IUPAC6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
SMILESCN(c1cc(Nc2ccc(C(C)(C)C)cc2)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O2S/c1-19(2,3)14-5-7-15(8-6-14)22-17-11-18(21-13-20-17)23(4)16-9-10-26(24,25)12-16/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,20,21,22)
InChIKeyZTIYTSRCASIUTB-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.14
Rot. Bonds4

About 6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine

6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine (PubChem CID 112862100) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
PubChem CID112862100
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
SMILESCN(c1cc(Nc2ccc(C(C)(C)C)cc2)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O2S/c1-19(2,3)14-5-7-15(8-6-14)22-17-11-18(21-13-20-17)23(4)16-9-10-26(24,25)12-16/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,20,21,22)
InChIKeyZTIYTSRCASIUTB-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 6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896200
6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862055
4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112862118
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862817
4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112874600
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862154
6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862012
6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862796
6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112857759
4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193805
4-N-butyl-6-N-(4-tert-butylphenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112864217
6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862806

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine (CID 112862100) is 6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine is CN(c1cc(Nc2ccc(C(C)(C)C)cc2)ncn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine?
The InChIKey is ZTIYTSRCASIUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-19(2,3)14-5-7-15(8-6-14)22-17-11-18(21-13-20-17)23(4)16-9-10-26(24,25)12-16/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,20,21,22).
What are the key properties of 6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine?
6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-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 6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112862100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).