(2-cyclopropyl-4-methylpyrimidin-5-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C20H25N5OS — CID 164641348

IUPAC(2-cyclopropyl-4-methylpyrimidin-5-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1nc(C2CC2)ncc1C(=O)N1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2
InChIInChI=1S/C20H25N5OS/c1-13-18(6-21-19(23-13)15-3-4-15)20(26)25-8-14-2-5-17(25)10-24(7-14)9-16-11-27-12-22-16/h6,11-12,14-15,17H,2-5,7-10H2,1H3/t14-,17+/m1/s1
InChIKeyXZVBHJGMALSLOS-PBHICJAKSA-N
MW383.52 g/mol
LogP2.86
Rot. Bonds4

About (2-cyclopropyl-4-methylpyrimidin-5-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(2-cyclopropyl-4-methylpyrimidin-5-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 164641348) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is (2-cyclopropyl-4-methylpyrimidin-5-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(2-cyclopropyl-4-methylpyrimidin-5-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID164641348
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name(2-cyclopropyl-4-methylpyrimidin-5-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1nc(C2CC2)ncc1C(=O)N1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2
InChIInChI=1S/C20H25N5OS/c1-13-18(6-21-19(23-13)15-3-4-15)20(26)25-8-14-2-5-17(25)10-24(7-14)9-16-11-27-12-22-16/h6,11-12,14-15,17H,2-5,7-10H2,1H3/t14-,17+/m1/s1
InChIKeyXZVBHJGMALSLOS-PBHICJAKSA-N
XLogP2.86
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-4-methylpyrimidin-5-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (2-cyclopropyl-4-methylpyrimidin-5-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 164641348) is (2-cyclopropyl-4-methylpyrimidin-5-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (2-cyclopropyl-4-methylpyrimidin-5-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (2-cyclopropyl-4-methylpyrimidin-5-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is Cc1nc(C2CC2)ncc1C(=O)N1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2.
What is the InChIKey of (2-cyclopropyl-4-methylpyrimidin-5-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is XZVBHJGMALSLOS-PBHICJAKSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-13-18(6-21-19(23-13)15-3-4-15)20(26)25-8-14-2-5-17(25)10-24(7-14)9-16-11-27-12-22-16/h6,11-12,14-15,17H,2-5,7-10H2,1H3/t14-,17+/m1/s1.
What are the key properties of (2-cyclopropyl-4-methylpyrimidin-5-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(2-cyclopropyl-4-methylpyrimidin-5-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 383.52 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-4-methylpyrimidin-5-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 164641348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).