N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-ethoxypyrimidin-2-amine

C23H31N7O2 — CID 175903037

IUPACN-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-ethoxypyrimidin-2-amine
SMILESCCOc1ccnc(NCc2c(-c3ncc(OC4CCCCC4)c(CC)n3)cnn2C)n1
InChIInChI=1S/C23H31N7O2/c1-4-18-20(32-16-9-7-6-8-10-16)15-25-22(28-18)17-13-27-30(3)19(17)14-26-23-24-12-11-21(29-23)31-5-2/h11-13,15-16H,4-10,14H2,1-3H3,(H,24,26,29)
InChIKeyJDVLEWJIEVOYRU-UHFFFAOYSA-N
MW437.55 g/mol
LogP3.95
Rot. Bonds9

About N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-ethoxypyrimidin-2-amine

N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-ethoxypyrimidin-2-amine (PubChem CID 175903037) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-ethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-ethoxypyrimidin-2-amine
PubChem CID175903037
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC NameN-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-ethoxypyrimidin-2-amine
SMILESCCOc1ccnc(NCc2c(-c3ncc(OC4CCCCC4)c(CC)n3)cnn2C)n1
InChIInChI=1S/C23H31N7O2/c1-4-18-20(32-16-9-7-6-8-10-16)15-25-22(28-18)17-13-27-30(3)19(17)14-26-23-24-12-11-21(29-23)31-5-2/h11-13,15-16H,4-10,14H2,1-3H3,(H,24,26,29)
InChIKeyJDVLEWJIEVOYRU-UHFFFAOYSA-N
XLogP3.95
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-ethoxypyrimidin-2-amine?
The IUPAC name of N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-ethoxypyrimidin-2-amine (CID 175903037) is N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-ethoxypyrimidin-2-amine.
What is the SMILES notation for N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-ethoxypyrimidin-2-amine?
The canonical SMILES for N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-ethoxypyrimidin-2-amine is CCOc1ccnc(NCc2c(-c3ncc(OC4CCCCC4)c(CC)n3)cnn2C)n1.
What is the InChIKey of N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-ethoxypyrimidin-2-amine?
The InChIKey is JDVLEWJIEVOYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-4-18-20(32-16-9-7-6-8-10-16)15-25-22(28-18)17-13-27-30(3)19(17)14-26-23-24-12-11-21(29-23)31-5-2/h11-13,15-16H,4-10,14H2,1-3H3,(H,24,26,29).
What are the key properties of N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-ethoxypyrimidin-2-amine?
N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-ethoxypyrimidin-2-amine has a molecular weight of 437.55 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-ethoxypyrimidin-2-amine is sourced from PubChem (CID 175903037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).