[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C20H30N4O3S — CID 58168978

IUPAC[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC(C)(C)c1nc(N[C@@H]2C[C@@H]3CC[C@H]2C3)ncc1C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C20H30N4O3S/c1-20(2,3)17-15(18(25)24-6-8-28(26,27)9-7-24)12-21-19(23-17)22-16-11-13-4-5-14(16)10-13/h12-14,16H,4-11H2,1-3H3,(H,21,22,23)/t13-,14+,16-/m1/s1
InChIKeyNTFKPRLXNCMWGP-IJEWVQPXSA-N
MW406.55 g/mol
LogP2.25
Rot. Bonds3

About [2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 58168978) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is [2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID58168978
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC(C)(C)c1nc(N[C@@H]2C[C@@H]3CC[C@H]2C3)ncc1C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C20H30N4O3S/c1-20(2,3)17-15(18(25)24-6-8-28(26,27)9-7-24)12-21-19(23-17)22-16-11-13-4-5-14(16)10-13/h12-14,16H,4-11H2,1-3H3,(H,21,22,23)/t13-,14+,16-/m1/s1
InChIKeyNTFKPRLXNCMWGP-IJEWVQPXSA-N
XLogP2.25
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 58168927
methyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate
CID 58168855
[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidin-5-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
CID 66720311
[4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 58168714
[2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 66720227
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 58168758
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 66720222
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane
CID 158894249
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 58168761
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone
CID 58168795
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane
CID 160597437
(1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 66720223

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 58168978) is [2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC(C)(C)c1nc(N[C@@H]2C[C@@H]3CC[C@H]2C3)ncc1C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of [2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is NTFKPRLXNCMWGP-IJEWVQPXSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-20(2,3)17-15(18(25)24-6-8-28(26,27)9-7-24)12-21-19(23-17)22-16-11-13-4-5-14(16)10-13/h12-14,16H,4-11H2,1-3H3,(H,21,22,23)/t13-,14+,16-/m1/s1.
What are the key properties of [2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 406.55 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 58168978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).