4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine

C13H22N4O2S — CID 112882155

IUPAC4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCCN(c1ccnc(NC(C)C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N4O2S/c1-4-17(11-6-8-20(18,19)9-11)12-5-7-14-13(16-12)15-10(2)3/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,14,15,16)
InChIKeyJWUBDSROWAQTFH-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.31
Rot. Bonds5

About 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine

4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 112882155) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID112882155
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCCN(c1ccnc(NC(C)C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N4O2S/c1-4-17(11-6-8-20(18,19)9-11)12-5-7-14-13(16-12)15-10(2)3/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,14,15,16)
InChIKeyJWUBDSROWAQTFH-UHFFFAOYSA-N
XLogP1.31
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112883718
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890433
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112897622
2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897601
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
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897612
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-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890540
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112897660

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine (CID 112882155) is 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine is CCN(c1ccnc(NC(C)C)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is JWUBDSROWAQTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-4-17(11-6-8-20(18,19)9-11)12-5-7-14-13(16-12)15-10(2)3/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,14,15,16).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 298.41 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 112882155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).