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

C21H22N4O2S — CID 112937562

IUPAC2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine
SMILESCc1cccc(Nc2cc(-c3ccccc3)nc(NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C21H22N4O2S/c1-15-6-5-9-17(12-15)22-20-13-19(16-7-3-2-4-8-16)24-21(25-20)23-18-10-11-28(26,27)14-18/h2-9,12-13,18H,10-11,14H2,1H3,(H2,22,23,24,25)
InChIKeyVCOYQDIIGIYQKQ-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.79
Rot. Bonds5

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

2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 112937562) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID112937562
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine
SMILESCc1cccc(Nc2cc(-c3ccccc3)nc(NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C21H22N4O2S/c1-15-6-5-9-17(12-15)22-20-13-19(16-7-3-2-4-8-16)24-21(25-20)23-18-10-11-28(26,27)14-18/h2-9,12-13,18H,10-11,14H2,1H3,(H2,22,23,24,25)
InChIKeyVCOYQDIIGIYQKQ-UHFFFAOYSA-N
XLogP3.79
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112936741
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)-6-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112921824
2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112921839
2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine
CID 112937542
4-N-(3-methylphenyl)-6-phenyl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112937182
N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921765
4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921852

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine (CID 112937562) is 2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine is Cc1cccc(Nc2cc(-c3ccccc3)nc(NC3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is VCOYQDIIGIYQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-15-6-5-9-17(12-15)22-20-13-19(16-7-3-2-4-8-16)24-21(25-20)23-18-10-11-28(26,27)14-18/h2-9,12-13,18H,10-11,14H2,1H3,(H2,22,23,24,25).
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine?
2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 394.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112937562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).