2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane

C20H29F2N5 — CID 163233751

IUPAC2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane
SMILESCC.Cc1c(F)cc(N)c(Nc2cnc(N3CCC(C)(C)CC3)nc2)c1F
InChIInChI=1S/C18H23F2N5.C2H6/c1-11-13(19)8-14(21)16(15(11)20)24-12-9-22-17(23-10-12)25-6-4-18(2,3)5-7-25;1-2/h8-10,24H,4-7,21H2,1-3H3;1-2H3
InChIKeyPAFHZMODOHNJEP-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.04
Rot. Bonds3

About 2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane

2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane (PubChem CID 163233751) has the molecular formula C20H29F2N5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane.

Molecular Properties

Compound Name2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane
PubChem CID163233751
Molecular FormulaC20H29F2N5
Molecular Weight377.48 g/mol
Exact Mass377.24
IUPAC Name2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane
SMILESCC.Cc1c(F)cc(N)c(Nc2cnc(N3CCC(C)(C)CC3)nc2)c1F
InChIInChI=1S/C18H23F2N5.C2H6/c1-11-13(19)8-14(21)16(15(11)20)24-12-9-22-17(23-10-12)25-6-4-18(2,3)5-7-25;1-2/h8-10,24H,4-7,21H2,1-3H3;1-2H3
InChIKeyPAFHZMODOHNJEP-UHFFFAOYSA-N
XLogP5.04
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.04
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

(4-tert-Butyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-amine
CID 24782891
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 129202770
5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 129202801
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(pyrimidin-5-yl)piperazine-1-carboxamide
CID 11689938
{4-[2-(4-Pyridin-3-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-pyrimidin-2-yl-amine
CID 10713960
[4-(4-Phenyl-piperazin-1-ylmethyl)-cyclohexyl]-pyrimidin-2-yl-amine
CID 10736673
(4-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-ethyl}-cyclohexyl)-pyrimidin-2-yl-amine
CID 10738750
Pyrimidin-2-yl-(4-{2-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-cyclohexyl)-amine
CID 10765237
N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)pyridin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 11750695
4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;hydrochloride
CID 14346978

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane?
The IUPAC name of 2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane (CID 163233751) is 2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane.
What is the SMILES notation for 2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane?
The canonical SMILES for 2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane is CC.Cc1c(F)cc(N)c(Nc2cnc(N3CCC(C)(C)CC3)nc2)c1F.
What is the InChIKey of 2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane?
The InChIKey is PAFHZMODOHNJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5.C2H6/c1-11-13(19)8-14(21)16(15(11)20)24-12-9-22-17(23-10-12)25-6-4-18(2,3)5-7-25;1-2/h8-10,24H,4-7,21H2,1-3H3;1-2H3.
What are the key properties of 2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane?
2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane has a molecular weight of 377.48 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane is sourced from PubChem (CID 163233751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).