N'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide

C24H22N4O2 — CID 127029411

IUPACN'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide
SMILESCC(C)Oc1cc(/N=C(\N)c2ncccn2)ccc1-c1ccc(-c2ccccc2)o1
InChIInChI=1S/C24H22N4O2/c1-16(2)29-22-15-18(28-23(25)24-26-13-6-14-27-24)9-10-19(22)21-12-11-20(30-21)17-7-4-3-5-8-17/h3-16H,1-2H3,(H2,25,28)
InChIKeyDKDJVAVTNHSHGJ-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.23
Rot. Bonds6

About N'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide

N'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide (PubChem CID 127029411) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is N'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide
PubChem CID127029411
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC NameN'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide
SMILESCC(C)Oc1cc(/N=C(\N)c2ncccn2)ccc1-c1ccc(-c2ccccc2)o1
InChIInChI=1S/C24H22N4O2/c1-16(2)29-22-15-18(28-23(25)24-26-13-6-14-27-24)9-10-19(22)21-12-11-20(30-21)17-7-4-3-5-8-17/h3-16H,1-2H3,(H2,25,28)
InChIKeyDKDJVAVTNHSHGJ-UHFFFAOYSA-N
XLogP5.23
TPSA86.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide?
The IUPAC name of N'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide (CID 127029411) is N'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide.
What is the SMILES notation for N'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide?
The canonical SMILES for N'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide is CC(C)Oc1cc(/N=C(\N)c2ncccn2)ccc1-c1ccc(-c2ccccc2)o1.
What is the InChIKey of N'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide?
The InChIKey is DKDJVAVTNHSHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-16(2)29-22-15-18(28-23(25)24-26-13-6-14-27-24)9-10-19(22)21-12-11-20(30-21)17-7-4-3-5-8-17/h3-16H,1-2H3,(H2,25,28).
What are the key properties of N'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide?
N'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide has a molecular weight of 398.47 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide is sourced from PubChem (CID 127029411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).