cyclopropyl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone

C18H22N6O3 — CID 134788073

IUPACcyclopropyl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone
SMILESO=C(C1=NOC2CN(C(=O)C3CC3)CC12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H22N6O3/c25-16(12-2-3-12)24-10-13-14(11-24)27-21-15(13)17(26)22-6-8-23(9-7-22)18-19-4-1-5-20-18/h1,4-5,12-14H,2-3,6-11H2
InChIKeyUBNILPYNUIPSBQ-UHFFFAOYSA-N
MW370.41 g/mol
LogP-0.25
Rot. Bonds3

About cyclopropyl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone

cyclopropyl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone (PubChem CID 134788073) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is cyclopropyl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone
PubChem CID134788073
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Namecyclopropyl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone
SMILESO=C(C1=NOC2CN(C(=O)C3CC3)CC12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H22N6O3/c25-16(12-2-3-12)24-10-13-14(11-24)27-21-15(13)17(26)22-6-8-23(9-7-22)18-19-4-1-5-20-18/h1,4-5,12-14H,2-3,6-11H2
InChIKeyUBNILPYNUIPSBQ-UHFFFAOYSA-N
XLogP-0.25
TPSA91.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone?
The IUPAC name of cyclopropyl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone (CID 134788073) is cyclopropyl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone?
The canonical SMILES for cyclopropyl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone is O=C(C1=NOC2CN(C(=O)C3CC3)CC12)N1CCN(c2ncccn2)CC1.
What is the InChIKey of cyclopropyl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone?
The InChIKey is UBNILPYNUIPSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c25-16(12-2-3-12)24-10-13-14(11-24)27-21-15(13)17(26)22-6-8-23(9-7-22)18-19-4-1-5-20-18/h1,4-5,12-14H,2-3,6-11H2.
What are the key properties of cyclopropyl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone?
cyclopropyl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone has a molecular weight of 370.41 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone is sourced from PubChem (CID 134788073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).