3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one

C19H17BrN4OS — CID 71190960

IUPAC3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one
SMILESCc1nccc(NC2CC2)cc2ncn(-c3ccc(Br)cc3)c(=O)c2s1
InChIInChI=1S/C19H17BrN4OS/c1-12-21-9-8-15(23-14-4-5-14)10-17-18(26-12)19(25)24(11-22-17)16-6-2-13(20)3-7-16/h2-3,6-11,14,23H,4-5H2,1H3/b9-8-,15-10+,21-12-
InChIKeyZBXXEZKFRKWUMU-VKHKSYNQSA-N
MW429.34 g/mol
LogP4.61
Rot. Bonds3

About 3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one

3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one (PubChem CID 71190960) has the molecular formula C19H17BrN4OS and a molecular weight of 429.34 g/mol. Its IUPAC name is 3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one
PubChem CID71190960
Molecular FormulaC19H17BrN4OS
Molecular Weight429.34 g/mol
Exact Mass428.03
IUPAC Name3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one
SMILESCc1nccc(NC2CC2)cc2ncn(-c3ccc(Br)cc3)c(=O)c2s1
InChIInChI=1S/C19H17BrN4OS/c1-12-21-9-8-15(23-14-4-5-14)10-17-18(26-12)19(25)24(11-22-17)16-6-2-13(20)3-7-16/h2-3,6-11,14,23H,4-5H2,1H3/b9-8-,15-10+,21-12-
InChIKeyZBXXEZKFRKWUMU-VKHKSYNQSA-N
XLogP4.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one?
The IUPAC name of 3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one (CID 71190960) is 3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one is Cc1nccc(NC2CC2)cc2ncn(-c3ccc(Br)cc3)c(=O)c2s1.
What is the InChIKey of 3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one?
The InChIKey is ZBXXEZKFRKWUMU-VKHKSYNQSA-N. The full InChI is InChI=1S/C19H17BrN4OS/c1-12-21-9-8-15(23-14-4-5-14)10-17-18(26-12)19(25)24(11-22-17)16-6-2-13(20)3-7-16/h2-3,6-11,14,23H,4-5H2,1H3/b9-8-,15-10+,21-12-.
What are the key properties of 3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one?
3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one has a molecular weight of 429.34 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one is sourced from PubChem (CID 71190960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).