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

C20H26N4O2S — CID 112880169

IUPAC6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine
SMILESO=S1(=O)CCC(Nc2cc(NC3CCCCC3)nc(-c3ccccc3)n2)C1
InChIInChI=1S/C20H26N4O2S/c25-27(26)12-11-17(14-27)22-19-13-18(21-16-9-5-2-6-10-16)23-20(24-19)15-7-3-1-4-8-15/h1,3-4,7-8,13,16-17H,2,5-6,9-12,14H2,(H2,21,22,23,24)
InChIKeyPGNYLVQXFNTXSU-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.49
Rot. Bonds5

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

6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine (PubChem CID 112880169) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine
PubChem CID112880169
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine
SMILESO=S1(=O)CCC(Nc2cc(NC3CCCCC3)nc(-c3ccccc3)n2)C1
InChIInChI=1S/C20H26N4O2S/c25-27(26)12-11-17(14-27)22-19-13-18(21-16-9-5-2-6-10-16)23-20(24-19)15-7-3-1-4-8-15/h1,3-4,7-8,13,16-17H,2,5-6,9-12,14H2,(H2,21,22,23,24)
InChIKeyPGNYLVQXFNTXSU-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112934694
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
N-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine
CID 112881510
2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine
CID 112937542
4-N-cyclobutyl-6-N-methyl-2-phenylpyrimidine-4,6-diamine
CID 112559826
N-cyclohexyl-2-phenyl-6-pyridin-3-ylpyrimidin-4-amine
CID 4157388
N-cyclohexyl-2-phenyl-6-pyridin-4-ylpyrimidin-4-amine
CID 5005272
N-cyclopentyl-6-methoxy-2-phenylpyrimidin-4-amine
CID 71031794
N-cyclopentyl-6-(cyclopentylamino)-2-phenylpyrimidine-4-carboxamide
CID 112852793
6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112858744
4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880638

Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine (CID 112880169) is 6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine is O=S1(=O)CCC(Nc2cc(NC3CCCCC3)nc(-c3ccccc3)n2)C1.
What is the InChIKey of 6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine?
The InChIKey is PGNYLVQXFNTXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c25-27(26)12-11-17(14-27)22-19-13-18(21-16-9-5-2-6-10-16)23-20(24-19)15-7-3-1-4-8-15/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 6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine?
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-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 6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 112880169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).