2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide

C23H27F2N7O5 — CID 154973821

IUPAC2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCCn1c(NC(=O)c2cnc(N)nc2)nc2c(OC(F)F)c(OCCCN3CCOCC3)ccc2c1=O
InChIInChI=1S/C23H27F2N7O5/c1-2-32-20(34)15-4-5-16(36-9-3-6-31-7-10-35-11-8-31)18(37-21(24)25)17(15)29-23(32)30-19(33)14-12-27-22(26)28-13-14/h4-5,12-13,21H,2-3,6-11H2,1H3,(H2,26,27,28)(H,29,30,33)
InChIKeyBKRIGRQWOAQZLI-UHFFFAOYSA-N
MW519.51 g/mol
LogP1.74
Rot. Bonds10

About 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide

2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide (PubChem CID 154973821) has the molecular formula C23H27F2N7O5 and a molecular weight of 519.51 g/mol. Its IUPAC name is 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
PubChem CID154973821
Molecular FormulaC23H27F2N7O5
Molecular Weight519.51 g/mol
Exact Mass519.20
IUPAC Name2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCCn1c(NC(=O)c2cnc(N)nc2)nc2c(OC(F)F)c(OCCCN3CCOCC3)ccc2c1=O
InChIInChI=1S/C23H27F2N7O5/c1-2-32-20(34)15-4-5-16(36-9-3-6-31-7-10-35-11-8-31)18(37-21(24)25)17(15)29-23(32)30-19(33)14-12-27-22(26)28-13-14/h4-5,12-13,21H,2-3,6-11H2,1H3,(H2,26,27,28)(H,29,30,33)
InChIKeyBKRIGRQWOAQZLI-UHFFFAOYSA-N
XLogP1.74
TPSA146.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide (CID 154973821) is 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide is CCn1c(NC(=O)c2cnc(N)nc2)nc2c(OC(F)F)c(OCCCN3CCOCC3)ccc2c1=O.
What is the InChIKey of 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
The InChIKey is BKRIGRQWOAQZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N7O5/c1-2-32-20(34)15-4-5-16(36-9-3-6-31-7-10-35-11-8-31)18(37-21(24)25)17(15)29-23(32)30-19(33)14-12-27-22(26)28-13-14/h4-5,12-13,21H,2-3,6-11H2,1H3,(H2,26,27,28)(H,29,30,33).
What are the key properties of 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide has a molecular weight of 519.51 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[8-(difluoromethoxy)-3-ethyl-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 154973821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).