N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide

C22H17N7O3 — CID 41263814

IUPACN-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C22H17N7O3/c30-18(11-28-12-23-19-16-6-1-2-7-17(16)32-20(19)22(28)31)24-14-5-3-4-13(10-14)21-25-26-27-29(21)15-8-9-15/h1-7,10,12,15H,8-9,11H2,(H,24,30)
InChIKeyRRUSQINJXADUJB-UHFFFAOYSA-N
MW427.42 g/mol
LogP2.77
Rot. Bonds5

About N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide

N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 41263814) has the molecular formula C22H17N7O3 and a molecular weight of 427.42 g/mol. Its IUPAC name is N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID41263814
Molecular FormulaC22H17N7O3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC NameN-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C22H17N7O3/c30-18(11-28-12-23-19-16-6-1-2-7-17(16)32-20(19)22(28)31)24-14-5-3-4-13(10-14)21-25-26-27-29(21)15-8-9-15/h1-7,10,12,15H,8-9,11H2,(H,24,30)
InChIKeyRRUSQINJXADUJB-UHFFFAOYSA-N
XLogP2.77
TPSA120.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 55527065
3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid
CID 62232063
N-naphthalen-1-yl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808260
2-amino-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]acetamide;hydrochloride
CID 119276593
4-chloro-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]butanamide
CID 63309384
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 41181268
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 24590746
3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide
CID 34597443
N-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26817386
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 55457834
N-[(3,4-dimethylphenyl)carbamoyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 31806064
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-phenylsulfanylbutanamide
CID 24590710

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide (CID 41263814) is N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1cccc(-c2nnnn2C2CC2)c1.
What is the InChIKey of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is RRUSQINJXADUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O3/c30-18(11-28-12-23-19-16-6-1-2-7-17(16)32-20(19)22(28)31)24-14-5-3-4-13(10-14)21-25-26-27-29(21)15-8-9-15/h1-7,10,12,15H,8-9,11H2,(H,24,30).
What are the key properties of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 427.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 41263814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).