4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine

C17H19ClF3N5 — CID 22541164

IUPAC4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine
SMILESCC1CCN(c2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2N)CC1
InChIInChI=1S/C17H19ClF3N5/c1-10-4-6-26(7-5-10)16-14(22)15(23-9-24-16)25-13-8-11(17(19,20)21)2-3-12(13)18/h2-3,8-10H,4-7,22H2,1H3,(H,23,24,25)
InChIKeyMTEIIDSMQWLPHE-UHFFFAOYSA-N
MW385.82 g/mol
LogP4.71
Rot. Bonds3

About 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine (PubChem CID 22541164) has the molecular formula C17H19ClF3N5 and a molecular weight of 385.82 g/mol. Its IUPAC name is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine
PubChem CID22541164
Molecular FormulaC17H19ClF3N5
Molecular Weight385.82 g/mol
Exact Mass385.13
IUPAC Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine
SMILESCC1CCN(c2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2N)CC1
InChIInChI=1S/C17H19ClF3N5/c1-10-4-6-26(7-5-10)16-14(22)15(23-9-24-16)25-13-8-11(17(19,20)21)2-3-12(13)18/h2-3,8-10H,4-7,22H2,1H3,(H,23,24,25)
InChIKeyMTEIIDSMQWLPHE-UHFFFAOYSA-N
XLogP4.71
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
6-[(2-Chloro-5-methyl-anilino)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 470266
6-[(2-Chloro-4-fluoro-5-methyl-anilino)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 472850
4-N-[(4-chlorophenyl)methyl]-6-pyridin-2-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 118716413
6-Chloro-N4-(p-tolyl)pyrimidine-4,5-diamine
CID 258602
9-Chloro-6-(4-methyl-piperazin-1-yl)-11H-benzo[e]pyrido[3,2-b][1,4]diazepine
CID 15654855
N4-((4-(aminomethyl)cyclohexyl)methyl)-N2-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080665
7-(3-chloropyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 24783400
US12453731, Example 32
CID 141755765
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 155665824
5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
CID 155665859
5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768811

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine (CID 22541164) is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine is CC1CCN(c2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2N)CC1.
What is the InChIKey of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine?
The InChIKey is MTEIIDSMQWLPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5/c1-10-4-6-26(7-5-10)16-14(22)15(23-9-24-16)25-13-8-11(17(19,20)21)2-3-12(13)18/h2-3,8-10H,4-7,22H2,1H3,(H,23,24,25).
What are the key properties of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine?
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine has a molecular weight of 385.82 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22541164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).