7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C17H13N5O3 — CID 5423993

IUPAC7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(/N=C\c3ccncc3)c(=O)[nH]c12
InChIInChI=1S/C17H13N5O3/c1-25-11-2-3-12-13(8-11)20-15-14(12)21-17(24)22(16(15)23)19-9-10-4-6-18-7-5-10/h2-9,20H,1H3,(H,21,24)/b19-9-
InChIKeyIWTONNVAMBLDNK-OCKHKDLRSA-N
MW335.32 g/mol
LogP1.46
Rot. Bonds3

About 7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 5423993) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID5423993
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(/N=C\c3ccncc3)c(=O)[nH]c12
InChIInChI=1S/C17H13N5O3/c1-25-11-2-3-12-13(8-11)20-15-14(12)21-17(24)22(16(15)23)19-9-10-4-6-18-7-5-10/h2-9,20H,1H3,(H,21,24)/b19-9-
InChIKeyIWTONNVAMBLDNK-OCKHKDLRSA-N
XLogP1.46
TPSA105.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-3-[(E)-(4-octoxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6868216
7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6889893
3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-7-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135822221
3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 136743215
7-methoxy-3-[(Z)-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 92526057
3-[(E)-(4-fluorophenyl)methylideneamino]-7-methoxy-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 6890373
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135613061
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135927635
7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 6889491
8-fluoro-3-[(E)-(4-fluorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6884054
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide
CID 163330703
3-[(E)-(4-hydroxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136665059

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 5423993) is 7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is COc1ccc2c(c1)[nH]c1c(=O)n(/N=C\c3ccncc3)c(=O)[nH]c12.
What is the InChIKey of 7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is IWTONNVAMBLDNK-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-25-11-2-3-12-13(8-11)20-15-14(12)21-17(24)22(16(15)23)19-9-10-4-6-18-7-5-10/h2-9,20H,1H3,(H,21,24)/b19-9-.
What are the key properties of 7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 335.32 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[(Z)-pyridin-4-ylmethylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 5423993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).