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

C20H26N4O2S — CID 112934694

IUPAC2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
SMILESO=S1(=O)CCC(Nc2cc(-c3ccccc3)nc(NC3CCCCC3)n2)C1
InChIInChI=1S/C20H26N4O2S/c25-27(26)12-11-17(14-27)21-19-13-18(15-7-3-1-4-8-15)23-20(24-19)22-16-9-5-2-6-10-16/h1,3-4,7-8,13,16-17H,2,5-6,9-12,14H2,(H2,21,22,23,24)
InChIKeyPENZEISBGGCJHW-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.49
Rot. Bonds5

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

2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 112934694) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
PubChem CID112934694
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
SMILESO=S1(=O)CCC(Nc2cc(-c3ccccc3)nc(NC3CCCCC3)n2)C1
InChIInChI=1S/C20H26N4O2S/c25-27(26)12-11-17(14-27)21-19-13-18(15-7-3-1-4-8-15)23-20(24-19)22-16-9-5-2-6-10-16/h1,3-4,7-8,13,16-17H,2,5-6,9-12,14H2,(H2,21,22,23,24)
InChIKeyPENZEISBGGCJHW-UHFFFAOYSA-N
XLogP3.49
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.49
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
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine
CID 112880169
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-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112937562
2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine
CID 112937542
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
4-N-butyl-2-N-cyclohexyl-6-phenylpyrimidine-2,4-diamine
CID 112933540
2-N-cyclopentyl-4-N-(2-fluorophenyl)-6-phenylpyrimidine-2,4-diamine
CID 112934451
4-N-cycloheptyl-6-phenyl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112937172
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112915649

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine (CID 112934694) is 2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine is O=S1(=O)CCC(Nc2cc(-c3ccccc3)nc(NC3CCCCC3)n2)C1.
What is the InChIKey of 2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is PENZEISBGGCJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c25-27(26)12-11-17(14-27)21-19-13-18(15-7-3-1-4-8-15)23-20(24-19)22-16-9-5-2-6-10-16/h1,3-4,7-8,13,16-17H,2,5-6,9-12,14H2,(H2,21,22,23,24).
What are the key properties of 2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine?
2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 386.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112934694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).