7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one

C14H13N5O3S — CID 137275485

IUPAC7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one
SMILESCc1cnc(CCNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H13N5O3S/c1-8-6-16-13(23-8)2-3-15-11-5-10-9(4-12(11)19(21)22)14(20)18-7-17-10/h4-7,15H,2-3H2,1H3,(H,17,18,20)
InChIKeyJIBGMPZBCPMSIG-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.25
Rot. Bonds5

About 7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one

7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137275485) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID137275485
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Name7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one
SMILESCc1cnc(CCNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H13N5O3S/c1-8-6-16-13(23-8)2-3-15-11-5-10-9(4-12(11)19(21)22)14(20)18-7-17-10/h4-7,15H,2-3H2,1H3,(H,17,18,20)
InChIKeyJIBGMPZBCPMSIG-UHFFFAOYSA-N
XLogP2.25
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029
7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289182
7-[2-(3-chlorophenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289206
6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one
CID 137272757
7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one
CID 137265030
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one
CID 137268220
7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136993660
6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137289225
7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289216
7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136785570
7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174

Frequently Asked Questions

What is the IUPAC name of 7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one (CID 137275485) is 7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one is Cc1cnc(CCNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])s1.
What is the InChIKey of 7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is JIBGMPZBCPMSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-8-6-16-13(23-8)2-3-15-11-5-10-9(4-12(11)19(21)22)14(20)18-7-17-10/h4-7,15H,2-3H2,1H3,(H,17,18,20).
What are the key properties of 7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one?
7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 331.36 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137275485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).