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

C26H31ClN6O — CID 90999058

IUPAC4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-ethylphenyl)pyrimidin-2-yl]morpholine
SMILESCCc1ccc(-c2cc(N3CCN(c4ncccc4Cl)CC3C)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C26H31ClN6O/c1-3-20-6-8-21(9-7-20)23-17-24(30-26(29-23)31-13-15-34-16-14-31)33-12-11-32(18-19(33)2)25-22(27)5-4-10-28-25/h4-10,17,19H,3,11-16,18H2,1-2H3
InChIKeyMHNDKDXOOUZEIS-UHFFFAOYSA-N
MW479.03 g/mol
LogP4.31
Rot. Bonds5

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

4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-ethylphenyl)pyrimidin-2-yl]morpholine (PubChem CID 90999058) has the molecular formula C26H31ClN6O and a molecular weight of 479.03 g/mol. Its IUPAC name is 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-ethylphenyl)pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-ethylphenyl)pyrimidin-2-yl]morpholine
PubChem CID90999058
Molecular FormulaC26H31ClN6O
Molecular Weight479.03 g/mol
Exact Mass478.22
IUPAC Name4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-ethylphenyl)pyrimidin-2-yl]morpholine
SMILESCCc1ccc(-c2cc(N3CCN(c4ncccc4Cl)CC3C)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C26H31ClN6O/c1-3-20-6-8-21(9-7-20)23-17-24(30-26(29-23)31-13-15-34-16-14-31)33-12-11-32(18-19(33)2)25-22(27)5-4-10-28-25/h4-10,17,19H,3,11-16,18H2,1-2H3
InChIKeyMHNDKDXOOUZEIS-UHFFFAOYSA-N
XLogP4.31
TPSA57.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(4-ethylphenyl)pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-ethylphenyl)pyrimidin-2-yl]morpholine (CID 90999058) is 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-ethylphenyl)pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-ethylphenyl)pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-ethylphenyl)pyrimidin-2-yl]morpholine is CCc1ccc(-c2cc(N3CCN(c4ncccc4Cl)CC3C)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-ethylphenyl)pyrimidin-2-yl]morpholine?
The InChIKey is MHNDKDXOOUZEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O/c1-3-20-6-8-21(9-7-20)23-17-24(30-26(29-23)31-13-15-34-16-14-31)33-12-11-32(18-19(33)2)25-22(27)5-4-10-28-25/h4-10,17,19H,3,11-16,18H2,1-2H3.
What are the key properties of 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-ethylphenyl)pyrimidin-2-yl]morpholine?
4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-ethylphenyl)pyrimidin-2-yl]morpholine has a molecular weight of 479.03 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-ethylphenyl)pyrimidin-2-yl]morpholine is sourced from PubChem (CID 90999058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).