6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine

C16H13ClF3N5O — CID 149067813

IUPAC6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(Nc2ccc(OC3C=C(C(F)(F)F)N=CC3)cc2)n1
InChIInChI=1S/C16H13ClF3N5O/c17-13-8-14(25-15(21)24-13)23-9-1-3-10(4-2-9)26-11-5-6-22-12(7-11)16(18,19)20/h1-4,6-8,11H,5H2,(H3,21,23,24,25)
InChIKeyQNEQRNXMITXRHT-UHFFFAOYSA-N
MW383.76 g/mol
LogP4.12
Rot. Bonds4

About 6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine

6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine (PubChem CID 149067813) has the molecular formula C16H13ClF3N5O and a molecular weight of 383.76 g/mol. Its IUPAC name is 6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine
PubChem CID149067813
Molecular FormulaC16H13ClF3N5O
Molecular Weight383.76 g/mol
Exact Mass383.08
IUPAC Name6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(Nc2ccc(OC3C=C(C(F)(F)F)N=CC3)cc2)n1
InChIInChI=1S/C16H13ClF3N5O/c17-13-8-14(25-15(21)24-13)23-9-1-3-10(4-2-9)26-11-5-6-22-12(7-11)16(18,19)20/h1-4,6-8,11H,5H2,(H3,21,23,24,25)
InChIKeyQNEQRNXMITXRHT-UHFFFAOYSA-N
XLogP4.12
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine (CID 149067813) is 6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine is Nc1nc(Cl)cc(Nc2ccc(OC3C=C(C(F)(F)F)N=CC3)cc2)n1.
What is the InChIKey of 6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine?
The InChIKey is QNEQRNXMITXRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5O/c17-13-8-14(25-15(21)24-13)23-9-1-3-10(4-2-9)26-11-5-6-22-12(7-11)16(18,19)20/h1-4,6-8,11H,5H2,(H3,21,23,24,25).
What are the key properties of 6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine?
6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine has a molecular weight of 383.76 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 149067813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).