8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one

C20H21ClFN5O3 — CID 170711713

IUPAC8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
SMILESCOCC1CN(c2nc(-c3ccc(Cl)cc3F)c3nc(C)n(C)c(=O)c3n2)CCO1
InChIInChI=1S/C20H21ClFN5O3/c1-11-23-17-16(14-5-4-12(21)8-15(14)22)24-20(25-18(17)19(28)26(11)2)27-6-7-30-13(9-27)10-29-3/h4-5,8,13H,6-7,9-10H2,1-3H3
InChIKeyXLFNRBMPLDULEE-UHFFFAOYSA-N
MW433.87 g/mol
LogP2.34
Rot. Bonds4

About 8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one

8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one (PubChem CID 170711713) has the molecular formula C20H21ClFN5O3 and a molecular weight of 433.87 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
PubChem CID170711713
Molecular FormulaC20H21ClFN5O3
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC Name8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
SMILESCOCC1CN(c2nc(-c3ccc(Cl)cc3F)c3nc(C)n(C)c(=O)c3n2)CCO1
InChIInChI=1S/C20H21ClFN5O3/c1-11-23-17-16(14-5-4-12(21)8-15(14)22)24-20(25-18(17)19(28)26(11)2)27-6-7-30-13(9-27)10-29-3/h4-5,8,13H,6-7,9-10H2,1-3H3
InChIKeyXLFNRBMPLDULEE-UHFFFAOYSA-N
XLogP2.34
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one?
The IUPAC name of 8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one (CID 170711713) is 8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one?
The canonical SMILES for 8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one is COCC1CN(c2nc(-c3ccc(Cl)cc3F)c3nc(C)n(C)c(=O)c3n2)CCO1.
What is the InChIKey of 8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one?
The InChIKey is XLFNRBMPLDULEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O3/c1-11-23-17-16(14-5-4-12(21)8-15(14)22)24-20(25-18(17)19(28)26(11)2)27-6-7-30-13(9-27)10-29-3/h4-5,8,13H,6-7,9-10H2,1-3H3.
What are the key properties of 8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one?
8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 433.87 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 170711713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).