4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine

C18H22N4O2S — CID 112933432

IUPAC4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1nc(-c2ccccc2)cc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22N4O2S/c1-3-10-19-18-20-16(14-7-5-4-6-8-14)12-17(21-18)22(2)15-9-11-25(23,24)13-15/h3-8,12,15H,1,9-11,13H2,2H3,(H,19,20,21)
InChIKeyMUGHDJJREOECEW-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.36
Rot. Bonds6

About 4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine

4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 112933432) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID112933432
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1nc(-c2ccccc2)cc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22N4O2S/c1-3-10-19-18-20-16(14-7-5-4-6-8-14)12-17(21-18)22(2)15-9-11-25(23,24)13-15/h3-8,12,15H,1,9-11,13H2,2H3,(H,19,20,21)
InChIKeyMUGHDJJREOECEW-UHFFFAOYSA-N
XLogP2.36
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-6-phenyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112934602
2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933282
4-N-cyclopropyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112932919
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939527
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-4-phenyl-1,3-thiazol-2-amine
CID 2230377
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide
CID 109110428
6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 109372514
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide
CID 109339657
4-N-(1,1-dioxothiolan-3-yl)-2-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564216
4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112873377
6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112870544
4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethylphenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112874610

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine (CID 112933432) is 4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1nc(-c2ccccc2)cc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is MUGHDJJREOECEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-3-10-19-18-20-16(14-7-5-4-6-8-14)12-17(21-18)22(2)15-9-11-25(23,24)13-15/h3-8,12,15H,1,9-11,13H2,2H3,(H,19,20,21).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 358.47 g/mol, XLogP of 2.36, 6 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-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 112933432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).