[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone

C20H21ClF3N5O — CID 155686772

IUPAC[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone
SMILESNc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2CCC2)CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21ClF3N5O/c21-19-27-16-4-5-29(18(30)12-2-1-3-12)10-15(16)17(28-19)26-9-11-6-13(20(22,23)24)8-14(25)7-11/h6-8,12H,1-5,9-10,25H2,(H,26,27,28)
InChIKeyFBOTVKQDZIXGTL-UHFFFAOYSA-N
MW439.87 g/mol
LogP4.03
Rot. Bonds4

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone (PubChem CID 155686772) has the molecular formula C20H21ClF3N5O and a molecular weight of 439.87 g/mol. Its IUPAC name is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone
PubChem CID155686772
Molecular FormulaC20H21ClF3N5O
Molecular Weight439.87 g/mol
Exact Mass439.14
IUPAC Name[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone
SMILESNc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2CCC2)CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21ClF3N5O/c21-19-27-16-4-5-29(18(30)12-2-1-3-12)10-15(16)17(28-19)26-9-11-6-13(20(22,23)24)8-14(25)7-11/h6-8,12H,1-5,9-10,25H2,(H,26,27,28)
InChIKeyFBOTVKQDZIXGTL-UHFFFAOYSA-N
XLogP4.03
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-{2-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-1-yl]ethyl}acetamide
CID 23628222
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 655169
N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]cyclobutanecarboxamide
CID 155521900
N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-2,2-difluoroacetamide
CID 155528077
1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 3224241
1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 44182947
1-[6-methyl-2-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188852
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-3,5-bis(trifluoromethyl)benzamide
CID 45485061
1-Benzyl-N-(4-(4-(2-(tert-butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)piperidine-4-carboxamide
CID 73671062
1-(4-Methyl-6-phenyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid allylamide
CID 646087
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid [2-(4-fluoro-phenyl)-ethyl]-amide
CID 647754
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid 3-trifluoromethyl-benzylamide
CID 648377

Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone?
The IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone (CID 155686772) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone.
What is the SMILES notation for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone?
The canonical SMILES for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone is Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2CCC2)CC3)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone?
The InChIKey is FBOTVKQDZIXGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O/c21-19-27-16-4-5-29(18(30)12-2-1-3-12)10-15(16)17(28-19)26-9-11-6-13(20(22,23)24)8-14(25)7-11/h6-8,12H,1-5,9-10,25H2,(H,26,27,28).
What are the key properties of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone?
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone has a molecular weight of 439.87 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone is sourced from PubChem (CID 155686772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).