4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine

C18H24N4O3S — CID 112935276

IUPAC4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
SMILESCOCCCNc1nc(NC2CCS(=O)(=O)C2)cc(-c2ccccc2)n1
InChIInChI=1S/C18H24N4O3S/c1-25-10-5-9-19-18-21-16(14-6-3-2-4-7-14)12-17(22-18)20-15-8-11-26(23,24)13-15/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H2,19,20,21,22)
InChIKeyQPMFINDOLRBAIW-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.19
Rot. Bonds8

About 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine

4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 112935276) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID112935276
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
SMILESCOCCCNc1nc(NC2CCS(=O)(=O)C2)cc(-c2ccccc2)n1
InChIInChI=1S/C18H24N4O3S/c1-25-10-5-9-19-18-21-16(14-6-3-2-4-7-14)12-17(22-18)20-15-8-11-26(23,24)13-15/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H2,19,20,21,22)
InChIKeyQPMFINDOLRBAIW-UHFFFAOYSA-N
XLogP2.19
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-cyclopentyl-2-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112934370
2-N-cyclopentyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112934436
2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112934694
2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933282
4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
CID 112856867
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112915649
2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112936741
2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112937562
4-N-cyclopropyl-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
CID 112932935
4-N-(4-fluorophenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935315
4-N-(2-chlorophenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935316
ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112935027

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine (CID 112935276) is 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine is COCCCNc1nc(NC2CCS(=O)(=O)C2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is QPMFINDOLRBAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-25-10-5-9-19-18-21-16(14-6-3-2-4-7-14)12-17(22-18)20-15-8-11-26(23,24)13-15/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H2,19,20,21,22).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 376.48 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112935276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).