4-[4-[5-[[4-(fluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline

C26H27FN6O3 — CID 126537846

IUPAC4-[4-[5-[[4-(fluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline
SMILESCOc1cc2ncnc(N3CCN(c4ncc(OCc5ccc(CF)cc5)cn4)CC3)c2cc1OC
InChIInChI=1S/C26H27FN6O3/c1-34-23-11-21-22(12-24(23)35-2)30-17-31-25(21)32-7-9-33(10-8-32)26-28-14-20(15-29-26)36-16-19-5-3-18(13-27)4-6-19/h3-6,11-12,14-15,17H,7-10,13,16H2,1-2H3
InChIKeyVXRUQMPPRHCMTR-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.81
Rot. Bonds8

About 4-[4-[5-[[4-(fluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline

4-[4-[5-[[4-(fluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline (PubChem CID 126537846) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is 4-[4-[5-[[4-(fluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline.

Molecular Properties

Compound Name4-[4-[5-[[4-(fluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline
PubChem CID126537846
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Name4-[4-[5-[[4-(fluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline
SMILESCOc1cc2ncnc(N3CCN(c4ncc(OCc5ccc(CF)cc5)cn4)CC3)c2cc1OC
InChIInChI=1S/C26H27FN6O3/c1-34-23-11-21-22(12-24(23)35-2)30-17-31-25(21)32-7-9-33(10-8-32)26-28-14-20(15-29-26)36-16-19-5-3-18(13-27)4-6-19/h3-6,11-12,14-15,17H,7-10,13,16H2,1-2H3
InChIKeyVXRUQMPPRHCMTR-UHFFFAOYSA-N
XLogP3.81
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[4-(fluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline?
The IUPAC name of 4-[4-[5-[[4-(fluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline (CID 126537846) is 4-[4-[5-[[4-(fluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline.
What is the SMILES notation for 4-[4-[5-[[4-(fluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline?
The canonical SMILES for 4-[4-[5-[[4-(fluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline is COc1cc2ncnc(N3CCN(c4ncc(OCc5ccc(CF)cc5)cn4)CC3)c2cc1OC.
What is the InChIKey of 4-[4-[5-[[4-(fluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline?
The InChIKey is VXRUQMPPRHCMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-34-23-11-21-22(12-24(23)35-2)30-17-31-25(21)32-7-9-33(10-8-32)26-28-14-20(15-29-26)36-16-19-5-3-18(13-27)4-6-19/h3-6,11-12,14-15,17H,7-10,13,16H2,1-2H3.
What are the key properties of 4-[4-[5-[[4-(fluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline?
4-[4-[5-[[4-(fluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline has a molecular weight of 490.54 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[4-(fluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazin-1-yl]-6,7-dimethoxyquinazoline is sourced from PubChem (CID 126537846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).