2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C19H25F3N4O2 — CID 58168751

IUPAC2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2C3)nc1C(F)(F)F
InChIInChI=1S/C19H25F3N4O2/c20-19(21,22)16-14(17(27)23-9-11-3-5-28-6-4-11)10-24-18(26-16)25-15-8-12-1-2-13(15)7-12/h10-13,15H,1-9H2,(H,23,27)(H,24,25,26)/t12-,13+,15-/m1/s1
InChIKeyGFRGGNIXPBZHNF-VNHYZAJKSA-N
MW398.43 g/mol
LogP3.25
Rot. Bonds5

About 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 58168751) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID58168751
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Name2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2C3)nc1C(F)(F)F
InChIInChI=1S/C19H25F3N4O2/c20-19(21,22)16-14(17(27)23-9-11-3-5-28-6-4-11)10-24-18(26-16)25-15-8-12-1-2-13(15)7-12/h10-13,15H,1-9H2,(H,23,27)(H,24,25,26)/t12-,13+,15-/m1/s1
InChIKeyGFRGGNIXPBZHNF-VNHYZAJKSA-N
XLogP3.25
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 58168751) is 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCC1CCOCC1)c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2C3)nc1C(F)(F)F.
What is the InChIKey of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is GFRGGNIXPBZHNF-VNHYZAJKSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c20-19(21,22)16-14(17(27)23-9-11-3-5-28-6-4-11)10-24-18(26-16)25-15-8-12-1-2-13(15)7-12/h10-13,15H,1-9H2,(H,23,27)(H,24,25,26)/t12-,13+,15-/m1/s1.
What are the key properties of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 58168751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).