6-chloro-5-methoxy-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one

C13H20ClN3O3 — CID 114585446

IUPAC6-chloro-5-methoxy-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CC2CN(C(C)C)CCO2)c1=O
InChIInChI=1S/C13H20ClN3O3/c1-9(2)16-4-5-20-10(6-16)7-17-8-15-12(14)11(19-3)13(17)18/h8-10H,4-7H2,1-3H3
InChIKeyWPBAAEGKUABECE-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.01
Rot. Bonds4

About 6-chloro-5-methoxy-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one

6-chloro-5-methoxy-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one (PubChem CID 114585446) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one
PubChem CID114585446
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Name6-chloro-5-methoxy-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CC2CN(C(C)C)CCO2)c1=O
InChIInChI=1S/C13H20ClN3O3/c1-9(2)16-4-5-20-10(6-16)7-17-8-15-12(14)11(19-3)13(17)18/h8-10H,4-7H2,1-3H3
InChIKeyWPBAAEGKUABECE-UHFFFAOYSA-N
XLogP1.01
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one (CID 114585446) is 6-chloro-5-methoxy-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one is COc1c(Cl)ncn(CC2CN(C(C)C)CCO2)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one?
The InChIKey is WPBAAEGKUABECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3/c1-9(2)16-4-5-20-10(6-16)7-17-8-15-12(14)11(19-3)13(17)18/h8-10H,4-7H2,1-3H3.
What are the key properties of 6-chloro-5-methoxy-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one?
6-chloro-5-methoxy-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one has a molecular weight of 301.77 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-3-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114585446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).