3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C22H31N5O — CID 126932529

IUPAC3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCC(C)(C)c1cc(N2CC3CN(Cc4noc5c4CCCC5)CC3C2)ncn1
InChIInChI=1S/C22H31N5O/c1-22(2,3)20-8-21(24-14-23-20)27-11-15-9-26(10-16(15)12-27)13-18-17-6-4-5-7-19(17)28-25-18/h8,14-16H,4-7,9-13H2,1-3H3
InChIKeyUIDULECCDVPZDR-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.21
Rot. Bonds3

About 3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 126932529) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID126932529
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCC(C)(C)c1cc(N2CC3CN(Cc4noc5c4CCCC5)CC3C2)ncn1
InChIInChI=1S/C22H31N5O/c1-22(2,3)20-8-21(24-14-23-20)27-11-15-9-26(10-16(15)12-27)13-18-17-6-4-5-7-19(17)28-25-18/h8,14-16H,4-7,9-13H2,1-3H3
InChIKeyUIDULECCDVPZDR-UHFFFAOYSA-N
XLogP3.21
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole with MolForge

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Related Compounds

3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 126932495
3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126934111
2-benzyl-5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932591
2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 126932481
5-(6-tert-butylpyrimidin-4-yl)-2-[(3-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932492
5-(6-tert-butylpyrimidin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932493
6-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-methylpyrimidin-4-one
CID 126932448
2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 126932438
3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126900333
3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126891822
N-cyclopropyl-6-methoxy-N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
CID 126891287
4-[[5-(6-cyclobutylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-methyl-1,3-oxazole
CID 126933779

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 126932529) is 3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is CC(C)(C)c1cc(N2CC3CN(Cc4noc5c4CCCC5)CC3C2)ncn1.
What is the InChIKey of 3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is UIDULECCDVPZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-22(2,3)20-8-21(24-14-23-20)27-11-15-9-26(10-16(15)12-27)13-18-17-6-4-5-7-19(17)28-25-18/h8,14-16H,4-7,9-13H2,1-3H3.
What are the key properties of 3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 381.52 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 126932529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).