N-[(2,4-difluorophenyl)methyl]-2,6-bis[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine

C23H13F8N5 — CID 90315357

IUPACN-[(2,4-difluorophenyl)methyl]-2,6-bis[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine
SMILESFc1ccc(CNc2cc(-c3cncc(C(F)(F)F)c3)nc(-c3cncc(C(F)(F)F)c3)n2)c(F)c1
InChIInChI=1S/C23H13F8N5/c24-17-2-1-12(18(25)5-17)9-34-20-6-19(13-3-15(10-32-7-13)22(26,27)28)35-21(36-20)14-4-16(11-33-8-14)23(29,30)31/h1-8,10-11H,9H2,(H,34,35,36)
InChIKeyMUJVNIYHDDNTLP-UHFFFAOYSA-N
MW511.38 g/mol
LogP6.53
Rot. Bonds5

About N-[(2,4-difluorophenyl)methyl]-2,6-bis[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine

N-[(2,4-difluorophenyl)methyl]-2,6-bis[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine (PubChem CID 90315357) has the molecular formula C23H13F8N5 and a molecular weight of 511.38 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2,6-bis[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-2,6-bis[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine
PubChem CID90315357
Molecular FormulaC23H13F8N5
Molecular Weight511.38 g/mol
Exact Mass511.10
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2,6-bis[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine
SMILESFc1ccc(CNc2cc(-c3cncc(C(F)(F)F)c3)nc(-c3cncc(C(F)(F)F)c3)n2)c(F)c1
InChIInChI=1S/C23H13F8N5/c24-17-2-1-12(18(25)5-17)9-34-20-6-19(13-3-15(10-32-7-13)22(26,27)28)35-21(36-20)14-4-16(11-33-8-14)23(29,30)31/h1-8,10-11H,9H2,(H,34,35,36)
InChIKeyMUJVNIYHDDNTLP-UHFFFAOYSA-N
XLogP6.53
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.38
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2,6-bis[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2,6-bis[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine (CID 90315357) is N-[(2,4-difluorophenyl)methyl]-2,6-bis[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2,6-bis[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2,6-bis[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine is Fc1ccc(CNc2cc(-c3cncc(C(F)(F)F)c3)nc(-c3cncc(C(F)(F)F)c3)n2)c(F)c1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2,6-bis[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine?
The InChIKey is MUJVNIYHDDNTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F8N5/c24-17-2-1-12(18(25)5-17)9-34-20-6-19(13-3-15(10-32-7-13)22(26,27)28)35-21(36-20)14-4-16(11-33-8-14)23(29,30)31/h1-8,10-11H,9H2,(H,34,35,36).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2,6-bis[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine?
N-[(2,4-difluorophenyl)methyl]-2,6-bis[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine has a molecular weight of 511.38 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-2,6-bis[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 90315357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).