2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one

C21H21ClN8O3 — CID 175391533

IUPAC2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one
SMILESCc1nnc(-c2c(N)ncnc2NC(C)c2nc3cccc(Cl)c3c(=O)n2C2CC(O)C2)o1
InChIInChI=1S/C21H21ClN8O3/c1-9(26-18-16(17(23)24-8-25-18)20-29-28-10(2)33-20)19-27-14-5-3-4-13(22)15(14)21(32)30(19)11-6-12(31)7-11/h3-5,8-9,11-12,31H,6-7H2,1-2H3,(H3,23,24,25,26)
InChIKeyMLMMYNGDIKCYIB-UHFFFAOYSA-N
MW468.91 g/mol
LogP2.65
Rot. Bonds5

About 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one

2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one (PubChem CID 175391533) has the molecular formula C21H21ClN8O3 and a molecular weight of 468.91 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one
PubChem CID175391533
Molecular FormulaC21H21ClN8O3
Molecular Weight468.91 g/mol
Exact Mass468.14
IUPAC Name2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one
SMILESCc1nnc(-c2c(N)ncnc2NC(C)c2nc3cccc(Cl)c3c(=O)n2C2CC(O)C2)o1
InChIInChI=1S/C21H21ClN8O3/c1-9(26-18-16(17(23)24-8-25-18)20-29-28-10(2)33-20)19-27-14-5-3-4-13(22)15(14)21(32)30(19)11-6-12(31)7-11/h3-5,8-9,11-12,31H,6-7H2,1-2H3,(H3,23,24,25,26)
InChIKeyMLMMYNGDIKCYIB-UHFFFAOYSA-N
XLogP2.65
TPSA157.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.91
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one with MolForge

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Related Compounds

(S)-2-(1-((6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl)amino)propyl)-5-chloro-3-phenylquinazolin-4(3H)-one
CID 117965586
2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232622
(S)-2-(1-((6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl)amino)propyl)-5-chloro-3-(3-fluorophenyl)quinazolin-4(3H)-one
CID 117965598
(S)-2-(1-((6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl)amino)-propyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
CID 117965773
(S)-2-(1-((6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl)amino)-propyl)-3-cyclopropyl-5-fluoroquinazolin-4(3H)-one
CID 117965782
2-[(1R)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 124037279
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118574321
(S)-3-(1-((6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl)amino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one
CID 91666629
(S)-2-(1-((6-amino-5-(1-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-yl)amino)-propyl)-5-chloro-3-cyclopropylquinazolin-4(3H)-one
CID 117965592
(S)-2-(1-((6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl)amino)propyl)-3-cyclopropyl-5-methylquinazolin-4(3H)-one
CID 117965630
(S)-2-(1-((6-amino-5-(1-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-yl)amino)-ethyl)-5-chloro-3-cyclopropylquinazolin-4(3H)-one
CID 117965641
(S)-2-(1-((6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl)amino)propyl)-5-chloro-3-cyclopropylquinazolin-4(3H)-one
CID 117965672

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one?
The IUPAC name of 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one (CID 175391533) is 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one?
The canonical SMILES for 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one is Cc1nnc(-c2c(N)ncnc2NC(C)c2nc3cccc(Cl)c3c(=O)n2C2CC(O)C2)o1.
What is the InChIKey of 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one?
The InChIKey is MLMMYNGDIKCYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O3/c1-9(26-18-16(17(23)24-8-25-18)20-29-28-10(2)33-20)19-27-14-5-3-4-13(22)15(14)21(32)30(19)11-6-12(31)7-11/h3-5,8-9,11-12,31H,6-7H2,1-2H3,(H3,23,24,25,26).
What are the key properties of 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one?
2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one has a molecular weight of 468.91 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one is sourced from PubChem (CID 175391533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).