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

C20H28N4O2S — CID 112897601

IUPAC2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
SMILESCCN(c1ccnc(Nc2ccccc2C(C)(C)C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N4O2S/c1-5-24(15-11-13-27(25,26)14-15)18-10-12-21-19(23-18)22-17-9-7-6-8-16(17)20(2,3)4/h6-10,12,15H,5,11,13-14H2,1-4H3,(H,21,22,23)
InChIKeyWPQGVZWKPUWSAQ-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.53
Rot. Bonds5

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

2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine (PubChem CID 112897601) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
PubChem CID112897601
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
SMILESCCN(c1ccnc(Nc2ccccc2C(C)(C)C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N4O2S/c1-5-24(15-11-13-27(25,26)14-15)18-10-12-21-19(23-18)22-17-9-7-6-8-16(17)20(2,3)4/h6-10,12,15H,5,11,13-14H2,1-4H3,(H,21,22,23)
InChIKeyWPQGVZWKPUWSAQ-UHFFFAOYSA-N
XLogP3.53
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112897622
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112882155
2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112883718
2-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897606
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112897567
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890433
3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112897642
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895021
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112897632
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897612
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112923047
4-N-(1,1-dioxothiolan-3-yl)-2-N,4-N-diethyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112897644

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine (CID 112897601) is 2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine is CCN(c1ccnc(Nc2ccccc2C(C)(C)C)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine?
The InChIKey is WPQGVZWKPUWSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-5-24(15-11-13-27(25,26)14-15)18-10-12-21-19(23-18)22-17-9-7-6-8-16(17)20(2,3)4/h6-10,12,15H,5,11,13-14H2,1-4H3,(H,21,22,23).
What are the key properties of 2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine?
2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine has a molecular weight of 388.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 112897601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).