[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

C19H30N4O3S — CID 66720311

IUPAC[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
SMILESCC(C)c1nc(N[C@H]2C[C@H]3CC[C@H]2C3)ncc1C(=O)N1CCS(O)(O)CC1
InChIInChI=1S/C19H30N4O3S/c1-12(2)17-15(18(24)23-5-7-27(25,26)8-6-23)11-20-19(22-17)21-16-10-13-3-4-14(16)9-13/h11-14,16,25-26H,3-10H2,1-2H3,(H,20,21,22)/t13-,14-,16-/m0/s1
InChIKeyPYPTUWCUOCMZSA-DZKIICNBSA-N
MW394.54 g/mol
LogP3.41
Rot. Bonds4

About [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

[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 (PubChem CID 66720311) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID66720311
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name[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
SMILESCC(C)c1nc(N[C@H]2C[C@H]3CC[C@H]2C3)ncc1C(=O)N1CCS(O)(O)CC1
InChIInChI=1S/C19H30N4O3S/c1-12(2)17-15(18(24)23-5-7-27(25,26)8-6-23)11-20-19(22-17)21-16-10-13-3-4-14(16)9-13/h11-14,16,25-26H,3-10H2,1-2H3,(H,20,21,22)/t13-,14-,16-/m0/s1
InChIKeyPYPTUWCUOCMZSA-DZKIICNBSA-N
XLogP3.41
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(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,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidin-5-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone?
The InChIKey is PYPTUWCUOCMZSA-DZKIICNBSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-12(2)17-15(18(24)23-5-7-27(25,26)8-6-23)11-20-19(22-17)21-16-10-13-3-4-14(16)9-13/h11-14,16,25-26H,3-10H2,1-2H3,(H,20,21,22)/t13-,14-,16-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 394.54 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 66720311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).