4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one

C31H41N5O4 — CID 53360174

IUPAC4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one
SMILESCCN(CC)CCCOc1cccc(-c2nc(N)c3c(=O)oc4cc(OCCCN(CC)CC)ccc4c3n2)c1
InChIInChI=1S/C31H41N5O4/c1-5-35(6-2)16-10-18-38-23-13-9-12-22(20-23)30-33-28-25-15-14-24(39-19-11-17-36(7-3)8-4)21-26(25)40-31(37)27(28)29(32)34-30/h9,12-15,20-21H,5-8,10-11,16-19H2,1-4H3,(H2,32,33,34)
InChIKeyNXNPFUKGQNOJCJ-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.21
Rot. Bonds15

About 4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one

4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one (PubChem CID 53360174) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is 4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one
PubChem CID53360174
Molecular FormulaC31H41N5O4
Molecular Weight547.70 g/mol
Exact Mass547.32
IUPAC Name4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one
SMILESCCN(CC)CCCOc1cccc(-c2nc(N)c3c(=O)oc4cc(OCCCN(CC)CC)ccc4c3n2)c1
InChIInChI=1S/C31H41N5O4/c1-5-35(6-2)16-10-18-38-23-13-9-12-22(20-23)30-33-28-25-15-14-24(39-19-11-17-36(7-3)8-4)21-26(25)40-31(37)27(28)29(32)34-30/h9,12-15,20-21H,5-8,10-11,16-19H2,1-4H3,(H2,32,33,34)
InChIKeyNXNPFUKGQNOJCJ-UHFFFAOYSA-N
XLogP5.21
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one (CID 53360174) is 4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one is CCN(CC)CCCOc1cccc(-c2nc(N)c3c(=O)oc4cc(OCCCN(CC)CC)ccc4c3n2)c1.
What is the InChIKey of 4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one?
The InChIKey is NXNPFUKGQNOJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-5-35(6-2)16-10-18-38-23-13-9-12-22(20-23)30-33-28-25-15-14-24(39-19-11-17-36(7-3)8-4)21-26(25)40-31(37)27(28)29(32)34-30/h9,12-15,20-21H,5-8,10-11,16-19H2,1-4H3,(H2,32,33,34).
What are the key properties of 4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one?
4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one has a molecular weight of 547.70 g/mol, XLogP of 5.21, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 53360174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).