N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine

C17H23F3N4O — CID 58168733

IUPACN-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1nc(N[C@@H]2C[C@@H]3CC[C@H]2C3)ncc1CN1CCOCC1
InChIInChI=1S/C17H23F3N4O/c18-17(19,20)15-13(10-24-3-5-25-6-4-24)9-21-16(23-15)22-14-8-11-1-2-12(14)7-11/h9,11-12,14H,1-8,10H2,(H,21,22,23)/t11-,12+,14-/m1/s1
InChIKeyKZPIFWUZLILICH-MBNYWOFBSA-N
MW356.39 g/mol
LogP2.93
Rot. Bonds4

About N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine

N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 58168733) has the molecular formula C17H23F3N4O and a molecular weight of 356.39 g/mol. Its IUPAC name is N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID58168733
Molecular FormulaC17H23F3N4O
Molecular Weight356.39 g/mol
Exact Mass356.18
IUPAC NameN-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1nc(N[C@@H]2C[C@@H]3CC[C@H]2C3)ncc1CN1CCOCC1
InChIInChI=1S/C17H23F3N4O/c18-17(19,20)15-13(10-24-3-5-25-6-4-24)9-21-16(23-15)22-14-8-11-1-2-12(14)7-11/h9,11-12,14H,1-8,10H2,(H,21,22,23)/t11-,12+,14-/m1/s1
InChIKeyKZPIFWUZLILICH-MBNYWOFBSA-N
XLogP2.93
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 58168733) is N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1nc(N[C@@H]2C[C@@H]3CC[C@H]2C3)ncc1CN1CCOCC1.
What is the InChIKey of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is KZPIFWUZLILICH-MBNYWOFBSA-N. The full InChI is InChI=1S/C17H23F3N4O/c18-17(19,20)15-13(10-24-3-5-25-6-4-24)9-21-16(23-15)22-14-8-11-1-2-12(14)7-11/h9,11-12,14H,1-8,10H2,(H,21,22,23)/t11-,12+,14-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 356.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 58168733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).