(1S,4S)-2-[5-(1-benzofuran-5-yl)pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane

C18H18N4O — CID 46890827

IUPAC(1S,4S)-2-[5-(1-benzofuran-5-yl)pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3occc3c2)cn1
InChIInChI=1S/C18H18N4O/c1-21-10-16-7-15(21)11-22(16)18-19-8-14(9-20-18)12-2-3-17-13(6-12)4-5-23-17/h2-6,8-9,15-16H,7,10-11H2,1H3/t15-,16-/m0/s1
InChIKeyPRASMQLZOLEZGH-HOTGVXAUSA-N
MW306.37 g/mol
LogP2.78
Rot. Bonds2

About (1S,4S)-2-[5-(1-benzofuran-5-yl)pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-[5-(1-benzofuran-5-yl)pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 46890827) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is (1S,4S)-2-[5-(1-benzofuran-5-yl)pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-[5-(1-benzofuran-5-yl)pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID46890827
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name(1S,4S)-2-[5-(1-benzofuran-5-yl)pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3occc3c2)cn1
InChIInChI=1S/C18H18N4O/c1-21-10-16-7-15(21)11-22(16)18-19-8-14(9-20-18)12-2-3-17-13(6-12)4-5-23-17/h2-6,8-9,15-16H,7,10-11H2,1H3/t15-,16-/m0/s1
InChIKeyPRASMQLZOLEZGH-HOTGVXAUSA-N
XLogP2.78
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-pyrimidin-5-yl-amine
CID 11551775
{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-pyrimidin-2-yl-amine
CID 11573592
(5-Ethyl-pyrimidin-2-yl)-{2-[2-((R)-2-methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-amine
CID 11603022
2-[2-(1-benzofuran-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride
CID 162661275
1-[4-(1-Benzofuran-5-yl)pyridin-2-yl]piperazine
CID 155920137
(5-Bromo-pyrimidin-2-yl)-{2-[2-((R)-2-methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-amine
CID 11546137
2-(4-Dibenzofuran-4-ylmethyl-piperazin-1-yl)-pyrimidine
CID 44304600
(1S,4S)-2-(5-(benzofuran-5-yl)pyrazin-2-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 46890769
(1S,4S)-2-(5-(benzofuran-5-yl)pyridin-2-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 46890952
4-[6-Pyrimidin-5-yl-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
CID 164610351
(S)-(3-((2-(4-(benzofuran-5-yl)phenyl)-1H-iMidazo[4,5-c]pyridin-1-yl)Methyl)pyrrolidin-1-yl)(cyclopropyl)Methanone
CID 57519543
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683617

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[5-(1-benzofuran-5-yl)pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-[5-(1-benzofuran-5-yl)pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 46890827) is (1S,4S)-2-[5-(1-benzofuran-5-yl)pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-[5-(1-benzofuran-5-yl)pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-[5-(1-benzofuran-5-yl)pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane is CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3occc3c2)cn1.
What is the InChIKey of (1S,4S)-2-[5-(1-benzofuran-5-yl)pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is PRASMQLZOLEZGH-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H18N4O/c1-21-10-16-7-15(21)11-22(16)18-19-8-14(9-20-18)12-2-3-17-13(6-12)4-5-23-17/h2-6,8-9,15-16H,7,10-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of (1S,4S)-2-[5-(1-benzofuran-5-yl)pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-[5-(1-benzofuran-5-yl)pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 306.37 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[5-(1-benzofuran-5-yl)pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 46890827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).