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

C25H23Cl2N5OS — CID 138531386

IUPAC7-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESO=C1c2cnc(Nc3ccc4c(c3)CN(CC3CC3)CC4)nc2SCN1c1c(Cl)cccc1Cl
InChIInChI=1S/C25H23Cl2N5OS/c26-20-2-1-3-21(27)22(20)32-14-34-23-19(24(32)33)11-28-25(30-23)29-18-7-6-16-8-9-31(12-15-4-5-15)13-17(16)10-18/h1-3,6-7,10-11,15H,4-5,8-9,12-14H2,(H,28,29,30)
InChIKeyPAFOMVIEFVJVHZ-UHFFFAOYSA-N
MW512.47 g/mol
LogP6.01
Rot. Bonds5

About 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

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 (PubChem CID 138531386) has the molecular formula C25H23Cl2N5OS and a molecular weight of 512.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
PubChem CID138531386
Molecular FormulaC25H23Cl2N5OS
Molecular Weight512.47 g/mol
Exact Mass511.10
IUPAC Name7-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESO=C1c2cnc(Nc3ccc4c(c3)CN(CC3CC3)CC4)nc2SCN1c1c(Cl)cccc1Cl
InChIInChI=1S/C25H23Cl2N5OS/c26-20-2-1-3-21(27)22(20)32-14-34-23-19(24(32)33)11-28-25(30-23)29-18-7-6-16-8-9-31(12-15-4-5-15)13-17(16)10-18/h1-3,6-7,10-11,15H,4-5,8-9,12-14H2,(H,28,29,30)
InChIKeyPAFOMVIEFVJVHZ-UHFFFAOYSA-N
XLogP6.01
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide
CID 138530864
N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]oxolane-3-carboxamide
CID 138531341
N-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide
CID 138531034
3-(2,6-dichlorophenyl)-7-[[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138530926
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)-2-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 155201665
7-[3-chloro-4-(piperazin-1-ylmethyl)anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531195
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-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3-(2,4,6-trichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531598
3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521494

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2cnc(Nc3ccc4c(c3)CN(CC3CC3)CC4)nc2SCN1c1c(Cl)cccc1Cl.
What is the InChIKey of 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?
The InChIKey is PAFOMVIEFVJVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5OS/c26-20-2-1-3-21(27)22(20)32-14-34-23-19(24(32)33)11-28-25(30-23)29-18-7-6-16-8-9-31(12-15-4-5-15)13-17(16)10-18/h1-3,6-7,10-11,15H,4-5,8-9,12-14H2,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 512.47 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138531386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).