4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

C20H29N5OS — CID 167004751

IUPAC4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCn1cc(SNc2nc(OC3CCCCC3)cc(C3CCCCC3)n2)cn1
InChIInChI=1S/C20H29N5OS/c1-25-14-17(13-21-25)27-24-20-22-18(15-8-4-2-5-9-15)12-19(23-20)26-16-10-6-3-7-11-16/h12-16H,2-11H2,1H3,(H,22,23,24)
InChIKeyVDEVEFWQPXUHJA-UHFFFAOYSA-N
MW387.55 g/mol
LogP5.09
Rot. Bonds6

About 4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 167004751) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is 4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
PubChem CID167004751
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Name4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCn1cc(SNc2nc(OC3CCCCC3)cc(C3CCCCC3)n2)cn1
InChIInChI=1S/C20H29N5OS/c1-25-14-17(13-21-25)27-24-20-22-18(15-8-4-2-5-9-15)12-19(23-20)26-16-10-6-3-7-11-16/h12-16H,2-11H2,1H3,(H,22,23,24)
InChIKeyVDEVEFWQPXUHJA-UHFFFAOYSA-N
XLogP5.09
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The IUPAC name of 4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 167004751) is 4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is Cn1cc(SNc2nc(OC3CCCCC3)cc(C3CCCCC3)n2)cn1.
What is the InChIKey of 4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The InChIKey is VDEVEFWQPXUHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-25-14-17(13-21-25)27-24-20-22-18(15-8-4-2-5-9-15)12-19(23-20)26-16-10-6-3-7-11-16/h12-16H,2-11H2,1H3,(H,22,23,24).
What are the key properties of 4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 387.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 167004751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).