2-[[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-3-methylpyrimidin-4-one

C24H22FN5O3 — CID 118954770

IUPAC2-[[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-3-methylpyrimidin-4-one
SMILESCn1c(C(O)c2ccc(F)c(-c3ncnc4cc(N5CCOCC5)ccc34)c2)nccc1=O
InChIInChI=1S/C24H22FN5O3/c1-29-21(31)6-7-26-24(29)23(32)15-2-5-19(25)18(12-15)22-17-4-3-16(13-20(17)27-14-28-22)30-8-10-33-11-9-30/h2-7,12-14,23,32H,8-11H2,1H3
InChIKeyVRBINPYXVFOIEZ-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.45
Rot. Bonds4

About 2-[[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-3-methylpyrimidin-4-one

2-[[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-3-methylpyrimidin-4-one (PubChem CID 118954770) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-3-methylpyrimidin-4-one
PubChem CID118954770
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name2-[[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-3-methylpyrimidin-4-one
SMILESCn1c(C(O)c2ccc(F)c(-c3ncnc4cc(N5CCOCC5)ccc34)c2)nccc1=O
InChIInChI=1S/C24H22FN5O3/c1-29-21(31)6-7-26-24(29)23(32)15-2-5-19(25)18(12-15)22-17-4-3-16(13-20(17)27-14-28-22)30-8-10-33-11-9-30/h2-7,12-14,23,32H,8-11H2,1H3
InChIKeyVRBINPYXVFOIEZ-UHFFFAOYSA-N
XLogP2.45
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-[[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-3-methylpyrimidin-4-one (CID 118954770) is 2-[[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-3-methylpyrimidin-4-one is Cn1c(C(O)c2ccc(F)c(-c3ncnc4cc(N5CCOCC5)ccc34)c2)nccc1=O.
What is the InChIKey of 2-[[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-3-methylpyrimidin-4-one?
The InChIKey is VRBINPYXVFOIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-29-21(31)6-7-26-24(29)23(32)15-2-5-19(25)18(12-15)22-17-4-3-16(13-20(17)27-14-28-22)30-8-10-33-11-9-30/h2-7,12-14,23,32H,8-11H2,1H3.
What are the key properties of 2-[[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-3-methylpyrimidin-4-one?
2-[[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-3-methylpyrimidin-4-one has a molecular weight of 447.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 118954770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).