5-chloro-3-cyclopropyl-2-ethylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine

C20H21ClN8O2 — CID 144810768

IUPAC5-chloro-3-cyclopropyl-2-ethylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine
SMILESCCc1nc2cccc(Cl)c2c(=O)n1C1CC1.Cc1noc(-c2c(N)ncnc2N)n1
InChIInChI=1S/C13H13ClN2O.C7H8N6O/c1-2-11-15-10-5-3-4-9(14)12(10)13(17)16(11)8-6-7-8;1-3-12-7(14-13-3)4-5(8)10-2-11-6(4)9/h3-5,8H,2,6-7H2,1H3;2H,1H3,(H4,8,9,10,11)
InChIKeyKZXYAUWOTGVLTP-UHFFFAOYSA-N
MW440.90 g/mol
LogP2.95
Rot. Bonds3

About 5-chloro-3-cyclopropyl-2-ethylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine

5-chloro-3-cyclopropyl-2-ethylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine (PubChem CID 144810768) has the molecular formula C20H21ClN8O2 and a molecular weight of 440.90 g/mol. Its IUPAC name is 5-chloro-3-cyclopropyl-2-ethylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-chloro-3-cyclopropyl-2-ethylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine
PubChem CID144810768
Molecular FormulaC20H21ClN8O2
Molecular Weight440.90 g/mol
Exact Mass440.15
IUPAC Name5-chloro-3-cyclopropyl-2-ethylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine
SMILESCCc1nc2cccc(Cl)c2c(=O)n1C1CC1.Cc1noc(-c2c(N)ncnc2N)n1
InChIInChI=1S/C13H13ClN2O.C7H8N6O/c1-2-11-15-10-5-3-4-9(14)12(10)13(17)16(11)8-6-7-8;1-3-12-7(14-13-3)4-5(8)10-2-11-6(4)9/h3-5,8H,2,6-7H2,1H3;2H,1H3,(H4,8,9,10,11)
InChIKeyKZXYAUWOTGVLTP-UHFFFAOYSA-N
XLogP2.95
TPSA151.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-cyclopropyl-2-ethylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-chloro-3-cyclopropyl-2-ethylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine (CID 144810768) is 5-chloro-3-cyclopropyl-2-ethylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-chloro-3-cyclopropyl-2-ethylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-chloro-3-cyclopropyl-2-ethylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine is CCc1nc2cccc(Cl)c2c(=O)n1C1CC1.Cc1noc(-c2c(N)ncnc2N)n1.
What is the InChIKey of 5-chloro-3-cyclopropyl-2-ethylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine?
The InChIKey is KZXYAUWOTGVLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O.C7H8N6O/c1-2-11-15-10-5-3-4-9(14)12(10)13(17)16(11)8-6-7-8;1-3-12-7(14-13-3)4-5(8)10-2-11-6(4)9/h3-5,8H,2,6-7H2,1H3;2H,1H3,(H4,8,9,10,11).
What are the key properties of 5-chloro-3-cyclopropyl-2-ethylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine?
5-chloro-3-cyclopropyl-2-ethylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine has a molecular weight of 440.90 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-cyclopropyl-2-ethylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 144810768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).