3-butyl-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol

C21H21N3O2 — CID 3837152

IUPAC3-butyl-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol
SMILES[H]/N=c1/c2c(ncn1CCCC)Oc1cc(O)ccc1C2c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-2-3-11-24-13-23-21-19(20(24)22)18(14-7-5-4-6-8-14)16-10-9-15(25)12-17(16)26-21/h4-10,12-13,18,22,25H,2-3,11H2,1H3/b22-20-
InChIKeyMPACTYXRBYJAIV-XDOYNYLZSA-N
MW347.42 g/mol
LogP4.15
Rot. Bonds4

About 3-butyl-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol

3-butyl-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol (PubChem CID 3837152) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-butyl-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol.

Molecular Properties

Compound Name3-butyl-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol
PubChem CID3837152
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3-butyl-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol
SMILES[H]/N=c1/c2c(ncn1CCCC)Oc1cc(O)ccc1C2c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-2-3-11-24-13-23-21-19(20(24)22)18(14-7-5-4-6-8-14)16-10-9-15(25)12-17(16)26-21/h4-10,12-13,18,22,25H,2-3,11H2,1H3/b22-20-
InChIKeyMPACTYXRBYJAIV-XDOYNYLZSA-N
XLogP4.15
TPSA71.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol?
The IUPAC name of 3-butyl-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol (CID 3837152) is 3-butyl-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol.
What is the SMILES notation for 3-butyl-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol?
The canonical SMILES for 3-butyl-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol is [H]/N=c1/c2c(ncn1CCCC)Oc1cc(O)ccc1C2c1ccccc1.
What is the InChIKey of 3-butyl-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol?
The InChIKey is MPACTYXRBYJAIV-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-2-3-11-24-13-23-21-19(20(24)22)18(14-7-5-4-6-8-14)16-10-9-15(25)12-17(16)26-21/h4-10,12-13,18,22,25H,2-3,11H2,1H3/b22-20-.
What are the key properties of 3-butyl-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol?
3-butyl-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol has a molecular weight of 347.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-imino-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol is sourced from PubChem (CID 3837152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).