4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine

C26H31ClN6O2 — CID 90856244

IUPAC4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine
SMILESCCOc1cccc(-c2cc(N3CCN(c4ncccc4Cl)CC3C)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C26H31ClN6O2/c1-3-35-21-7-4-6-20(16-21)23-17-24(30-26(29-23)31-12-14-34-15-13-31)33-11-10-32(18-19(33)2)25-22(27)8-5-9-28-25/h4-9,16-17,19H,3,10-15,18H2,1-2H3
InChIKeyWTPGTIWDKQHGMR-UHFFFAOYSA-N
MW495.03 g/mol
LogP4.14
Rot. Bonds6

About 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine

4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine (PubChem CID 90856244) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine
PubChem CID90856244
Molecular FormulaC26H31ClN6O2
Molecular Weight495.03 g/mol
Exact Mass494.22
IUPAC Name4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine
SMILESCCOc1cccc(-c2cc(N3CCN(c4ncccc4Cl)CC3C)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C26H31ClN6O2/c1-3-35-21-7-4-6-20(16-21)23-17-24(30-26(29-23)31-12-14-34-15-13-31)33-11-10-32(18-19(33)2)25-22(27)8-5-9-28-25/h4-9,16-17,19H,3,10-15,18H2,1-2H3
InChIKeyWTPGTIWDKQHGMR-UHFFFAOYSA-N
XLogP4.14
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine (CID 90856244) is 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine is CCOc1cccc(-c2cc(N3CCN(c4ncccc4Cl)CC3C)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine?
The InChIKey is WTPGTIWDKQHGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-3-35-21-7-4-6-20(16-21)23-17-24(30-26(29-23)31-12-14-34-15-13-31)33-11-10-32(18-19(33)2)25-22(27)8-5-9-28-25/h4-9,16-17,19H,3,10-15,18H2,1-2H3.
What are the key properties of 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine?
4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine has a molecular weight of 495.03 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine is sourced from PubChem (CID 90856244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).