4-[2-(8-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine

C23H23N5O2 — CID 46882065

IUPAC4-[2-(8-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
SMILESCCCOc1cccc2c1OCC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)C2
InChIInChI=1S/C23H23N5O2/c1-2-10-29-20-5-3-4-15-11-16(13-30-21(15)20)22-26-18-7-6-14(12-19(18)27-22)17-8-9-25-23(24)28-17/h3-9,12,16H,2,10-11,13H2,1H3,(H,26,27)(H2,24,25,28)
InChIKeyPEGKCAVIYOLXEP-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.11
Rot. Bonds5

About 4-[2-(8-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine

4-[2-(8-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 46882065) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[2-(8-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(8-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
PubChem CID46882065
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name4-[2-(8-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
SMILESCCCOc1cccc2c1OCC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)C2
InChIInChI=1S/C23H23N5O2/c1-2-10-29-20-5-3-4-15-11-16(13-30-21(15)20)22-26-18-7-6-14(12-19(18)27-22)17-8-9-25-23(24)28-17/h3-9,12,16H,2,10-11,13H2,1H3,(H,26,27)(H2,24,25,28)
InChIKeyPEGKCAVIYOLXEP-UHFFFAOYSA-N
XLogP4.11
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(8-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine (CID 46882065) is 4-[2-(8-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(8-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(8-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine is CCCOc1cccc2c1OCC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)C2.
What is the InChIKey of 4-[2-(8-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is PEGKCAVIYOLXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-2-10-29-20-5-3-4-15-11-16(13-30-21(15)20)22-26-18-7-6-14(12-19(18)27-22)17-8-9-25-23(24)28-17/h3-9,12,16H,2,10-11,13H2,1H3,(H,26,27)(H2,24,25,28).
What are the key properties of 4-[2-(8-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
4-[2-(8-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 401.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 46882065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).