morpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone

C20H27F3N4O2 — CID 58168885

IUPACmorpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](Nc1ncc(C(=O)N3CCOCC3)c(C(F)(F)F)n1)C2
InChIInChI=1S/C20H27F3N4O2/c1-18(2)12-4-5-19(18,3)14(10-12)25-17-24-11-13(15(26-17)20(21,22)23)16(28)27-6-8-29-9-7-27/h11-12,14H,4-10H2,1-3H3,(H,24,25,26)/t12-,14-,19-/m0/s1
InChIKeyAWSJWAMUQHFQRC-PJFSTRORSA-N
MW412.46 g/mol
LogP3.59
Rot. Bonds3

About morpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone

morpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone (PubChem CID 58168885) has the molecular formula C20H27F3N4O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is morpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone
PubChem CID58168885
Molecular FormulaC20H27F3N4O2
Molecular Weight412.46 g/mol
Exact Mass412.21
IUPAC Namemorpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](Nc1ncc(C(=O)N3CCOCC3)c(C(F)(F)F)n1)C2
InChIInChI=1S/C20H27F3N4O2/c1-18(2)12-4-5-19(18,3)14(10-12)25-17-24-11-13(15(26-17)20(21,22)23)16(28)27-6-8-29-9-7-27/h11-12,14H,4-10H2,1-3H3,(H,24,25,26)/t12-,14-,19-/m0/s1
InChIKeyAWSJWAMUQHFQRC-PJFSTRORSA-N
XLogP3.59
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of morpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone (CID 58168885) is morpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for morpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone is CC1(C)[C@H]2CC[C@@]1(C)[C@@H](Nc1ncc(C(=O)N3CCOCC3)c(C(F)(F)F)n1)C2.
What is the InChIKey of morpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is AWSJWAMUQHFQRC-PJFSTRORSA-N. The full InChI is InChI=1S/C20H27F3N4O2/c1-18(2)12-4-5-19(18,3)14(10-12)25-17-24-11-13(15(26-17)20(21,22)23)16(28)27-6-8-29-9-7-27/h11-12,14H,4-10H2,1-3H3,(H,24,25,26)/t12-,14-,19-/m0/s1.
What are the key properties of morpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone?
morpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 412.46 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58168885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).