3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C19H16N4O5 — CID 135927635

IUPAC3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccc2[nH]c3c(=O)n(/N=C\c4cccc(OC)c4O)c(=O)[nH]c3c2c1
InChIInChI=1S/C19H16N4O5/c1-27-11-6-7-13-12(8-11)15-16(21-13)18(25)23(19(26)22-15)20-9-10-4-3-5-14(28-2)17(10)24/h3-9,21,24H,1-2H3,(H,22,26)/b20-9-
InChIKeyKRNFCYBVRRRETM-UKWGHVSLSA-N
MW380.36 g/mol
LogP1.78
Rot. Bonds4

About 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 135927635) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID135927635
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccc2[nH]c3c(=O)n(/N=C\c4cccc(OC)c4O)c(=O)[nH]c3c2c1
InChIInChI=1S/C19H16N4O5/c1-27-11-6-7-13-12(8-11)15-16(21-13)18(25)23(19(26)22-15)20-9-10-4-3-5-14(28-2)17(10)24/h3-9,21,24H,1-2H3,(H,22,26)/b20-9-
InChIKeyKRNFCYBVRRRETM-UKWGHVSLSA-N
XLogP1.78
TPSA121.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 135927635) is 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is COc1ccc2[nH]c3c(=O)n(/N=C\c4cccc(OC)c4O)c(=O)[nH]c3c2c1.
What is the InChIKey of 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is KRNFCYBVRRRETM-UKWGHVSLSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-27-11-6-7-13-12(8-11)15-16(21-13)18(25)23(19(26)22-15)20-9-10-4-3-5-14(28-2)17(10)24/h3-9,21,24H,1-2H3,(H,22,26)/b20-9-.
What are the key properties of 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 380.36 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 135927635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).