5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine

C17H14N4O — CID 46176396

IUPAC5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine
SMILESc1ncc(-c2ccc3c(c2)[C@@H]2[C@H](CO3)[C@H]2c2cnc[nH]2)cn1
InChIInChI=1S/C17H14N4O/c1-2-15-12(3-10(1)11-4-18-8-19-5-11)16-13(7-22-15)17(16)14-6-20-9-21-14/h1-6,8-9,13,16-17H,7H2,(H,20,21)/t13-,16+,17-/m0/s1
InChIKeyBSEFLQVJTZZARC-XKQJLSEDSA-N
MW290.33 g/mol
LogP2.76
Rot. Bonds2

About 5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine

5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine (PubChem CID 46176396) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine.

Molecular Properties

Compound Name5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine
PubChem CID46176396
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine
SMILESc1ncc(-c2ccc3c(c2)[C@@H]2[C@H](CO3)[C@H]2c2cnc[nH]2)cn1
InChIInChI=1S/C17H14N4O/c1-2-15-12(3-10(1)11-4-18-8-19-5-11)16-13(7-22-15)17(16)14-6-20-9-21-14/h1-6,8-9,13,16-17H,7H2,(H,20,21)/t13-,16+,17-/m0/s1
InChIKeyBSEFLQVJTZZARC-XKQJLSEDSA-N
XLogP2.76
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine?
The IUPAC name of 5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine (CID 46176396) is 5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine.
What is the SMILES notation for 5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine?
The canonical SMILES for 5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine is c1ncc(-c2ccc3c(c2)[C@@H]2[C@H](CO3)[C@H]2c2cnc[nH]2)cn1.
What is the InChIKey of 5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine?
The InChIKey is BSEFLQVJTZZARC-XKQJLSEDSA-N. The full InChI is InChI=1S/C17H14N4O/c1-2-15-12(3-10(1)11-4-18-8-19-5-11)16-13(7-22-15)17(16)14-6-20-9-21-14/h1-6,8-9,13,16-17H,7H2,(H,20,21)/t13-,16+,17-/m0/s1.
What are the key properties of 5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine?
5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine has a molecular weight of 290.33 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine is sourced from PubChem (CID 46176396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).