N-[[2-[4-chloro-3-(methylamino)phenyl]pyrimidin-5-yl]methyl]-2-iodo-6-(trifluoromethyl)pyridin-4-amine

C18H14ClF3IN5 — CID 170211097

IUPACN-[[2-[4-chloro-3-(methylamino)phenyl]pyrimidin-5-yl]methyl]-2-iodo-6-(trifluoromethyl)pyridin-4-amine
SMILESCNc1cc(-c2ncc(CNc3cc(I)nc(C(F)(F)F)c3)cn2)ccc1Cl
InChIInChI=1S/C18H14ClF3IN5/c1-24-14-4-11(2-3-13(14)19)17-26-8-10(9-27-17)7-25-12-5-15(18(20,21)22)28-16(23)6-12/h2-6,8-9,24H,7H2,1H3,(H,25,28)
InChIKeyQPRNPPLJUJJCOZ-UHFFFAOYSA-N
MW519.70 g/mol
LogP5.47
Rot. Bonds5

About N-[[2-[4-chloro-3-(methylamino)phenyl]pyrimidin-5-yl]methyl]-2-iodo-6-(trifluoromethyl)pyridin-4-amine

N-[[2-[4-chloro-3-(methylamino)phenyl]pyrimidin-5-yl]methyl]-2-iodo-6-(trifluoromethyl)pyridin-4-amine (PubChem CID 170211097) has the molecular formula C18H14ClF3IN5 and a molecular weight of 519.70 g/mol. Its IUPAC name is N-[[2-[4-chloro-3-(methylamino)phenyl]pyrimidin-5-yl]methyl]-2-iodo-6-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[[2-[4-chloro-3-(methylamino)phenyl]pyrimidin-5-yl]methyl]-2-iodo-6-(trifluoromethyl)pyridin-4-amine
PubChem CID170211097
Molecular FormulaC18H14ClF3IN5
Molecular Weight519.70 g/mol
Exact Mass518.99
IUPAC NameN-[[2-[4-chloro-3-(methylamino)phenyl]pyrimidin-5-yl]methyl]-2-iodo-6-(trifluoromethyl)pyridin-4-amine
SMILESCNc1cc(-c2ncc(CNc3cc(I)nc(C(F)(F)F)c3)cn2)ccc1Cl
InChIInChI=1S/C18H14ClF3IN5/c1-24-14-4-11(2-3-13(14)19)17-26-8-10(9-27-17)7-25-12-5-15(18(20,21)22)28-16(23)6-12/h2-6,8-9,24H,7H2,1H3,(H,25,28)
InChIKeyQPRNPPLJUJJCOZ-UHFFFAOYSA-N
XLogP5.47
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-chloro-3-(methylamino)phenyl]pyrimidin-5-yl]methyl]-2-iodo-6-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[[2-[4-chloro-3-(methylamino)phenyl]pyrimidin-5-yl]methyl]-2-iodo-6-(trifluoromethyl)pyridin-4-amine (CID 170211097) is N-[[2-[4-chloro-3-(methylamino)phenyl]pyrimidin-5-yl]methyl]-2-iodo-6-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[[2-[4-chloro-3-(methylamino)phenyl]pyrimidin-5-yl]methyl]-2-iodo-6-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[[2-[4-chloro-3-(methylamino)phenyl]pyrimidin-5-yl]methyl]-2-iodo-6-(trifluoromethyl)pyridin-4-amine is CNc1cc(-c2ncc(CNc3cc(I)nc(C(F)(F)F)c3)cn2)ccc1Cl.
What is the InChIKey of N-[[2-[4-chloro-3-(methylamino)phenyl]pyrimidin-5-yl]methyl]-2-iodo-6-(trifluoromethyl)pyridin-4-amine?
The InChIKey is QPRNPPLJUJJCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3IN5/c1-24-14-4-11(2-3-13(14)19)17-26-8-10(9-27-17)7-25-12-5-15(18(20,21)22)28-16(23)6-12/h2-6,8-9,24H,7H2,1H3,(H,25,28).
What are the key properties of N-[[2-[4-chloro-3-(methylamino)phenyl]pyrimidin-5-yl]methyl]-2-iodo-6-(trifluoromethyl)pyridin-4-amine?
N-[[2-[4-chloro-3-(methylamino)phenyl]pyrimidin-5-yl]methyl]-2-iodo-6-(trifluoromethyl)pyridin-4-amine has a molecular weight of 519.70 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-chloro-3-(methylamino)phenyl]pyrimidin-5-yl]methyl]-2-iodo-6-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 170211097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).