3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione

C15H13ClFN5O2S — CID 10293224

IUPAC3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
SMILESNCc1nc(-c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)cs1
InChIInChI=1S/C15H13ClFN5O2S/c16-12-11(9-5-25-10(4-18)20-9)8(17)3-7-13(12)21(6-1-2-6)15(24)22(19)14(7)23/h3,5-6H,1-2,4,18-19H2
InChIKeyVLPCEPGNRLOKKI-UHFFFAOYSA-N
MW381.82 g/mol
LogP1.59
Rot. Bonds3

About 3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione

3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione (PubChem CID 10293224) has the molecular formula C15H13ClFN5O2S and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
PubChem CID10293224
Molecular FormulaC15H13ClFN5O2S
Molecular Weight381.82 g/mol
Exact Mass381.05
IUPAC Name3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
SMILESNCc1nc(-c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)cs1
InChIInChI=1S/C15H13ClFN5O2S/c16-12-11(9-5-25-10(4-18)20-9)8(17)3-7-13(12)21(6-1-2-6)15(24)22(19)14(7)23/h3,5-6H,1-2,4,18-19H2
InChIKeyVLPCEPGNRLOKKI-UHFFFAOYSA-N
XLogP1.59
TPSA108.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione (CID 10293224) is 3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione is NCc1nc(-c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)cs1.
What is the InChIKey of 3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione?
The InChIKey is VLPCEPGNRLOKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5O2S/c16-12-11(9-5-25-10(4-18)20-9)8(17)3-7-13(12)21(6-1-2-6)15(24)22(19)14(7)23/h3,5-6H,1-2,4,18-19H2.
What are the key properties of 3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione?
3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione has a molecular weight of 381.82 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione is sourced from PubChem (CID 10293224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).