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

C19H20N4O3S — CID 112936741

IUPAC2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
SMILESO=S1(=O)CCC(Nc2nc(NCc3ccco3)cc(-c3ccccc3)n2)C1
InChIInChI=1S/C19H20N4O3S/c24-27(25)10-8-15(13-27)21-19-22-17(14-5-2-1-3-6-14)11-18(23-19)20-12-16-7-4-9-26-16/h1-7,9,11,15H,8,10,12-13H2,(H2,20,21,22,23)
InChIKeyOLIHWEVRLAUCFS-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.95
Rot. Bonds6

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

2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 112936741) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID112936741
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
SMILESO=S1(=O)CCC(Nc2nc(NCc3ccco3)cc(-c3ccccc3)n2)C1
InChIInChI=1S/C19H20N4O3S/c24-27(25)10-8-15(13-27)21-19-22-17(14-5-2-1-3-6-14)11-18(23-19)20-12-16-7-4-9-26-16/h1-7,9,11,15H,8,10,12-13H2,(H2,20,21,22,23)
InChIKeyOLIHWEVRLAUCFS-UHFFFAOYSA-N
XLogP2.95
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-(1,1-dioxothiolan-3-yl)-5-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947193
2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933282
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
4-N-(furan-2-ylmethyl)-6-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932798
4-N-(furan-2-ylmethyl)-6-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 112932522
4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935276
2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112937562
4-N-(furan-2-ylmethyl)-6-phenyl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112936733
2-N-(furan-2-ylmethyl)-4-N-(2-methylpropyl)-6-phenylpyrimidine-2,4-diamine
CID 112933719
2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112936767

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine (CID 112936741) is 2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine is O=S1(=O)CCC(Nc2nc(NCc3ccco3)cc(-c3ccccc3)n2)C1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is OLIHWEVRLAUCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c24-27(25)10-8-15(13-27)21-19-22-17(14-5-2-1-3-6-14)11-18(23-19)20-12-16-7-4-9-26-16/h1-7,9,11,15H,8,10,12-13H2,(H2,20,21,22,23).
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine?
2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 384.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112936741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).