4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine

C20H28N4O2S — CID 112923037

IUPAC4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
SMILESCCN(c1cc(C)nc(NCCCc2ccccc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N4O2S/c1-3-24(18-11-13-27(25,26)15-18)19-14-16(2)22-20(23-19)21-12-7-10-17-8-5-4-6-9-17/h4-6,8-9,14,18H,3,7,10-13,15H2,1-2H3,(H,21,22,23)
InChIKeyZQKGIXQWKGNCMJ-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.84
Rot. Bonds8

About 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine

4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine (PubChem CID 112923037) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
PubChem CID112923037
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
SMILESCCN(c1cc(C)nc(NCCCc2ccccc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N4O2S/c1-3-24(18-11-13-27(25,26)15-18)19-14-16(2)22-20(23-19)21-12-7-10-17-8-5-4-6-9-17/h4-6,8-9,14,18H,3,7,10-13,15H2,1-2H3,(H,21,22,23)
InChIKeyZQKGIXQWKGNCMJ-UHFFFAOYSA-N
XLogP2.84
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-pentylpyrimidine-2,4-diamine
CID 112923041
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-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112923047
N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109331362
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923073
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923076
N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109368392
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N,6-dimethyl-4-N-phenylpyrimidine-2,4-diamine
CID 112923113
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895021
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 112867221
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890433
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112955209

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine (CID 112923037) is 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine is CCN(c1cc(C)nc(NCCCc2ccccc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The InChIKey is ZQKGIXQWKGNCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-3-24(18-11-13-27(25,26)15-18)19-14-16(2)22-20(23-19)21-12-7-10-17-8-5-4-6-9-17/h4-6,8-9,14,18H,3,7,10-13,15H2,1-2H3,(H,21,22,23).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine has a molecular weight of 388.54 g/mol, XLogP of 2.84, 8 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-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112923037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).