7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidine-2-thione

C16H15ClF2N4O2S — CID 175859265

IUPAC7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidine-2-thione
SMILESCCN1C(=S)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc(Cl)nc21
InChIInChI=1S/C16H15ClF2N4O2S/c1-4-22-14-8(6-20-15(17)21-14)7-23(16(22)26)13-11(18)9(24-2)5-10(25-3)12(13)19/h5-6H,4,7H2,1-3H3
InChIKeyCMYYMNXFYRVJSG-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.56
Rot. Bonds4

About 7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidine-2-thione

7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidine-2-thione (PubChem CID 175859265) has the molecular formula C16H15ClF2N4O2S and a molecular weight of 400.84 g/mol. Its IUPAC name is 7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidine-2-thione.

Molecular Properties

Compound Name7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidine-2-thione
PubChem CID175859265
Molecular FormulaC16H15ClF2N4O2S
Molecular Weight400.84 g/mol
Exact Mass400.06
IUPAC Name7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidine-2-thione
SMILESCCN1C(=S)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc(Cl)nc21
InChIInChI=1S/C16H15ClF2N4O2S/c1-4-22-14-8(6-20-15(17)21-14)7-23(16(22)26)13-11(18)9(24-2)5-10(25-3)12(13)19/h5-6H,4,7H2,1-3H3
InChIKeyCMYYMNXFYRVJSG-UHFFFAOYSA-N
XLogP3.56
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18445107
7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 90437024
5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-methylpyridine-2-carboxamide
CID 122474382
2-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 139320300
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 72945048
5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 86705692
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one;hydrochloride
CID 153304879
11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)-13-propan-2-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12-thione
CID 172767868
3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18445155
7-[(4-aminocyclohexyl)amino]-3-(3-ethoxy-2,6-difluoro-5-hydroxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18445057
7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166003826
3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444911

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidine-2-thione?
The IUPAC name of 7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidine-2-thione (CID 175859265) is 7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidine-2-thione.
What is the SMILES notation for 7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidine-2-thione?
The canonical SMILES for 7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidine-2-thione is CCN1C(=S)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc(Cl)nc21.
What is the InChIKey of 7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidine-2-thione?
The InChIKey is CMYYMNXFYRVJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N4O2S/c1-4-22-14-8(6-20-15(17)21-14)7-23(16(22)26)13-11(18)9(24-2)5-10(25-3)12(13)19/h5-6H,4,7H2,1-3H3.
What are the key properties of 7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidine-2-thione?
7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidine-2-thione has a molecular weight of 400.84 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-4H-pyrimido[4,5-d]pyrimidine-2-thione is sourced from PubChem (CID 175859265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).