[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone

C17H21F3N4O2 — CID 58168699

IUPAC[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cnc(N[C@H]2C[C@@H]3CC[C@H]2C3)nc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C17H21F3N4O2/c18-17(19,20)14-12(15(25)24-3-5-26-6-4-24)9-21-16(23-14)22-13-8-10-1-2-11(13)7-10/h9-11,13H,1-8H2,(H,21,22,23)/t10-,11+,13+/m1/s1
InChIKeyWWCKEBSRLRZWSU-MDZLAQPJSA-N
MW370.38 g/mol
LogP2.57
Rot. Bonds3

About [2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone

[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 58168699) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is [2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID58168699
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cnc(N[C@H]2C[C@@H]3CC[C@H]2C3)nc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C17H21F3N4O2/c18-17(19,20)14-12(15(25)24-3-5-26-6-4-24)9-21-16(23-14)22-13-8-10-1-2-11(13)7-10/h9-11,13H,1-8H2,(H,21,22,23)/t10-,11+,13+/m1/s1
InChIKeyWWCKEBSRLRZWSU-MDZLAQPJSA-N
XLogP2.57
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrimidine-5-carboxamide
CID 74238262
[2-(1-Adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46931520
[2-[(1-Methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 58168718
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5-(morpholin-4-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 58168733
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 58168751
morpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 58168756
morpholin-4-yl-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 58168757
[2-(2-Adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 58168762
[2-[(3,5-Difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 58168793
[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 58168811
[2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 58168815
Morpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 58168822

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone (CID 58168699) is [2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone is O=C(c1cnc(N[C@H]2C[C@@H]3CC[C@H]2C3)nc1C(F)(F)F)N1CCOCC1.
What is the InChIKey of [2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is WWCKEBSRLRZWSU-MDZLAQPJSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c18-17(19,20)14-12(15(25)24-3-5-26-6-4-24)9-21-16(23-14)22-13-8-10-1-2-11(13)7-10/h9-11,13H,1-8H2,(H,21,22,23)/t10-,11+,13+/m1/s1.
What are the key properties of [2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 370.38 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58168699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).