3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile

C21H24N4O2 — CID 166658241

IUPAC3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile
SMILESCCC(CC)Oc1cc(C#N)cc(Nc2ncc3c(n2)CCCCC3=O)c1
InChIInChI=1S/C21H24N4O2/c1-3-16(4-2)27-17-10-14(12-22)9-15(11-17)24-21-23-13-18-19(25-21)7-5-6-8-20(18)26/h9-11,13,16H,3-8H2,1-2H3,(H,23,24,25)
InChIKeyWWOYAXPQBGXUPT-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.57
Rot. Bonds6

About 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile

3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile (PubChem CID 166658241) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile.

Molecular Properties

Compound Name3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile
PubChem CID166658241
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile
SMILESCCC(CC)Oc1cc(C#N)cc(Nc2ncc3c(n2)CCCCC3=O)c1
InChIInChI=1S/C21H24N4O2/c1-3-16(4-2)27-17-10-14(12-22)9-15(11-17)24-21-23-13-18-19(25-21)7-5-6-8-20(18)26/h9-11,13,16H,3-8H2,1-2H3,(H,23,24,25)
InChIKeyWWOYAXPQBGXUPT-UHFFFAOYSA-N
XLogP4.57
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile?
The IUPAC name of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile (CID 166658241) is 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile.
What is the SMILES notation for 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile?
The canonical SMILES for 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile is CCC(CC)Oc1cc(C#N)cc(Nc2ncc3c(n2)CCCCC3=O)c1.
What is the InChIKey of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile?
The InChIKey is WWOYAXPQBGXUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-3-16(4-2)27-17-10-14(12-22)9-15(11-17)24-21-23-13-18-19(25-21)7-5-6-8-20(18)26/h9-11,13,16H,3-8H2,1-2H3,(H,23,24,25).
What are the key properties of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile?
3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile has a molecular weight of 364.45 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile is sourced from PubChem (CID 166658241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).