7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one

C23H21Cl3N6OS — CID 138531195

IUPAC7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESO=C1c2cnc(Nc3ccc(CN4CCNCC4)c(Cl)c3)nc2SCN1c1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl3N6OS/c24-17-2-1-3-18(25)20(17)32-13-34-21-16(22(32)33)11-28-23(30-21)29-15-5-4-14(19(26)10-15)12-31-8-6-27-7-9-31/h1-5,10-11,27H,6-9,12-13H2,(H,28,29,30)
InChIKeyRRVYWLPXOFQUAT-UHFFFAOYSA-N
MW535.89 g/mol
LogP5.30
Rot. Bonds5

About 7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one

7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one (PubChem CID 138531195) has the molecular formula C23H21Cl3N6OS and a molecular weight of 535.89 g/mol. Its IUPAC name is 7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

Molecular Properties

Compound Name7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
PubChem CID138531195
Molecular FormulaC23H21Cl3N6OS
Molecular Weight535.89 g/mol
Exact Mass534.06
IUPAC Name7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESO=C1c2cnc(Nc3ccc(CN4CCNCC4)c(Cl)c3)nc2SCN1c1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl3N6OS/c24-17-2-1-3-18(25)20(17)32-13-34-21-16(22(32)33)11-28-23(30-21)29-15-5-4-14(19(26)10-15)12-31-8-6-27-7-9-31/h1-5,10-11,27H,6-9,12-13H2,(H,28,29,30)
InChIKeyRRVYWLPXOFQUAT-UHFFFAOYSA-N
XLogP5.30
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.89
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]-3-methylurea
CID 138530606
3-(2,6-dichlorophenyl)-7-[4-piperazin-1-yl-3-(pyrrolidin-1-ylsulfonylmethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138530604
3-(2,6-dichlorophenyl)-7-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138530924
3-(2,6-dichlorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521445
7-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531386
3-(2,6-dichlorophenyl)-7-[(2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531057
3-(2-chloro-6-fluorophenyl)-7-[3-methyl-4-[(2R)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531543
3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521494
3-(2,6-dichlorophenyl)-7-[(1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531457
3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)phenyl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531144
tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate
CID 138521459
7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531598

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The IUPAC name of 7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one (CID 138531195) is 7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one.
What is the SMILES notation for 7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The canonical SMILES for 7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one is O=C1c2cnc(Nc3ccc(CN4CCNCC4)c(Cl)c3)nc2SCN1c1c(Cl)cccc1Cl.
What is the InChIKey of 7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The InChIKey is RRVYWLPXOFQUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N6OS/c24-17-2-1-3-18(25)20(17)32-13-34-21-16(22(32)33)11-28-23(30-21)29-15-5-4-14(19(26)10-15)12-31-8-6-27-7-9-31/h1-5,10-11,27H,6-9,12-13H2,(H,28,29,30).
What are the key properties of 7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one has a molecular weight of 535.89 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one is sourced from PubChem (CID 138531195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).