6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3-methylquinazolin-4-one

C20H22ClN5O3 — CID 135154065

IUPAC6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3-methylquinazolin-4-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3ncn(C)c(=O)c3c2)CC1
InChIInChI=1S/C20H22ClN5O3/c1-12-18(21)23-17(10-27)24-19(12)26-7-5-13(6-8-26)29-14-3-4-16-15(9-14)20(28)25(2)11-22-16/h3-4,9,11,13,27H,5-8,10H2,1-2H3
InChIKeyLXEHQPLZPCIDQD-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.23
Rot. Bonds4

About 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3-methylquinazolin-4-one

6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3-methylquinazolin-4-one (PubChem CID 135154065) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3-methylquinazolin-4-one
PubChem CID135154065
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3-methylquinazolin-4-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3ncn(C)c(=O)c3c2)CC1
InChIInChI=1S/C20H22ClN5O3/c1-12-18(21)23-17(10-27)24-19(12)26-7-5-13(6-8-26)29-14-3-4-16-15(9-14)20(28)25(2)11-22-16/h3-4,9,11,13,27H,5-8,10H2,1-2H3
InChIKeyLXEHQPLZPCIDQD-UHFFFAOYSA-N
XLogP2.23
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3-methylquinazolin-4-one?
The IUPAC name of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3-methylquinazolin-4-one (CID 135154065) is 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3-methylquinazolin-4-one.
What is the SMILES notation for 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3-methylquinazolin-4-one?
The canonical SMILES for 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3-methylquinazolin-4-one is Cc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3ncn(C)c(=O)c3c2)CC1.
What is the InChIKey of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3-methylquinazolin-4-one?
The InChIKey is LXEHQPLZPCIDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-12-18(21)23-17(10-27)24-19(12)26-7-5-13(6-8-26)29-14-3-4-16-15(9-14)20(28)25(2)11-22-16/h3-4,9,11,13,27H,5-8,10H2,1-2H3.
What are the key properties of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3-methylquinazolin-4-one?
6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3-methylquinazolin-4-one has a molecular weight of 415.88 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3-methylquinazolin-4-one is sourced from PubChem (CID 135154065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).