N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine

C20H17ClF3N5O — CID 117078614

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cc(Nc2nccc(-c3cncc(N4CCOCC4)c3)n2)ccc1Cl
InChIInChI=1S/C20H17ClF3N5O/c21-17-2-1-14(10-16(17)20(22,23)24)27-19-26-4-3-18(28-19)13-9-15(12-25-11-13)29-5-7-30-8-6-29/h1-4,9-12H,5-8H2,(H,26,27,28)
InChIKeyLJWYBPXLNTUQMW-UHFFFAOYSA-N
MW435.84 g/mol
LogP4.79
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine (PubChem CID 117078614) has the molecular formula C20H17ClF3N5O and a molecular weight of 435.84 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine
PubChem CID117078614
Molecular FormulaC20H17ClF3N5O
Molecular Weight435.84 g/mol
Exact Mass435.11
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cc(Nc2nccc(-c3cncc(N4CCOCC4)c3)n2)ccc1Cl
InChIInChI=1S/C20H17ClF3N5O/c21-17-2-1-14(10-16(17)20(22,23)24)27-19-26-4-3-18(28-19)13-9-15(12-25-11-13)29-5-7-30-8-6-29/h1-4,9-12H,5-8H2,(H,26,27,28)
InChIKeyLJWYBPXLNTUQMW-UHFFFAOYSA-N
XLogP4.79
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine (CID 117078614) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine is FC(F)(F)c1cc(Nc2nccc(-c3cncc(N4CCOCC4)c3)n2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine?
The InChIKey is LJWYBPXLNTUQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O/c21-17-2-1-14(10-16(17)20(22,23)24)27-19-26-4-3-18(28-19)13-9-15(12-25-11-13)29-5-7-30-8-6-29/h1-4,9-12H,5-8H2,(H,26,27,28).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine has a molecular weight of 435.84 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 117078614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).