2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide

C20H20F3N7O5 — CID 154973824

IUPAC2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCCn1c(NC(=O)c2cnc(N)nc2)nc2c(OCC(F)(F)F)c(OCCC(N)=O)ccc2c1=O
InChIInChI=1S/C20H20F3N7O5/c1-2-30-17(33)11-3-4-12(34-6-5-13(24)31)15(35-9-20(21,22)23)14(11)28-19(30)29-16(32)10-7-26-18(25)27-8-10/h3-4,7-8H,2,5-6,9H2,1H3,(H2,24,31)(H2,25,26,27)(H,28,29,32)
InChIKeyQHHWEXHPPFAIQP-UHFFFAOYSA-N
MW495.42 g/mol
LogP1.24
Rot. Bonds9

About 2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide

2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide (PubChem CID 154973824) has the molecular formula C20H20F3N7O5 and a molecular weight of 495.42 g/mol. Its IUPAC name is 2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide
PubChem CID154973824
Molecular FormulaC20H20F3N7O5
Molecular Weight495.42 g/mol
Exact Mass495.15
IUPAC Name2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCCn1c(NC(=O)c2cnc(N)nc2)nc2c(OCC(F)(F)F)c(OCCC(N)=O)ccc2c1=O
InChIInChI=1S/C20H20F3N7O5/c1-2-30-17(33)11-3-4-12(34-6-5-13(24)31)15(35-9-20(21,22)23)14(11)28-19(30)29-16(32)10-7-26-18(25)27-8-10/h3-4,7-8H,2,5-6,9H2,1H3,(H2,24,31)(H2,25,26,27)(H,28,29,32)
InChIKeyQHHWEXHPPFAIQP-UHFFFAOYSA-N
XLogP1.24
TPSA177.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide (CID 154973824) is 2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide is CCn1c(NC(=O)c2cnc(N)nc2)nc2c(OCC(F)(F)F)c(OCCC(N)=O)ccc2c1=O.
What is the InChIKey of 2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide?
The InChIKey is QHHWEXHPPFAIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O5/c1-2-30-17(33)11-3-4-12(34-6-5-13(24)31)15(35-9-20(21,22)23)14(11)28-19(30)29-16(32)10-7-26-18(25)27-8-10/h3-4,7-8H,2,5-6,9H2,1H3,(H2,24,31)(H2,25,26,27)(H,28,29,32).
What are the key properties of 2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide?
2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide has a molecular weight of 495.42 g/mol, XLogP of 1.24, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[7-(3-amino-3-oxopropoxy)-3-ethyl-4-oxo-8-(2,2,2-trifluoroethoxy)quinazolin-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 154973824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).