3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine

C20H23N5O — CID 87621530

IUPAC3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine
SMILES[H]/N=C(\C)C(=C)c1cnc2c(N3CCOCC3)nc(C(=C)/C=C\C)nc2c1
InChIInChI=1S/C20H23N5O/c1-5-6-13(2)19-23-17-11-16(14(3)15(4)21)12-22-18(17)20(24-19)25-7-9-26-10-8-25/h5-6,11-12,21H,2-3,7-10H2,1,4H3/b6-5-,21-15+
InChIKeyGCKUBMUTOVDVFF-USVLAAQWSA-N
MW349.44 g/mol
LogP3.50
Rot. Bonds5

About 3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine

3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine (PubChem CID 87621530) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine.

Molecular Properties

Compound Name3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine
PubChem CID87621530
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine
SMILES[H]/N=C(\C)C(=C)c1cnc2c(N3CCOCC3)nc(C(=C)/C=C\C)nc2c1
InChIInChI=1S/C20H23N5O/c1-5-6-13(2)19-23-17-11-16(14(3)15(4)21)12-22-18(17)20(24-19)25-7-9-26-10-8-25/h5-6,11-12,21H,2-3,7-10H2,1,4H3/b6-5-,21-15+
InChIKeyGCKUBMUTOVDVFF-USVLAAQWSA-N
XLogP3.50
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine with MolForge

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Launch Full Analysis

Related Compounds

4-[7-chloro-2-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrido[3,2-d]pyrimidin-4-yl]morpholine
CID 137483189
N-[(E)-2-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine
CID 87621333
N-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine
CID 87621347
4-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)morpholine
CID 168922552
2-(3-methylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde
CID 118243122
[2-(3-methylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl]methanol
CID 118243130
2-(4-morpholin-4-yl-2-phenylpyrido[3,2-d]pyrimidin-7-yl)acetaldehyde
CID 118243094
3-[7-(methoxyiminomethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 123269409
2-[3-(methylsulfanylmethoxy)phenyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidine-7-carbaldehyde
CID 144572813
4-[7-chloro-2-[4-(methoxymethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]morpholine
CID 118237190
4-[7-(bromomethyl)-2-chloropyrido[3,2-d]pyrimidin-4-yl]morpholine
CID 90038229
(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)methanamine
CID 144572815

Frequently Asked Questions

What is the IUPAC name of 3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine?
The IUPAC name of 3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine (CID 87621530) is 3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine.
What is the SMILES notation for 3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine?
The canonical SMILES for 3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine is [H]/N=C(\C)C(=C)c1cnc2c(N3CCOCC3)nc(C(=C)/C=C\C)nc2c1.
What is the InChIKey of 3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine?
The InChIKey is GCKUBMUTOVDVFF-USVLAAQWSA-N. The full InChI is InChI=1S/C20H23N5O/c1-5-6-13(2)19-23-17-11-16(14(3)15(4)21)12-22-18(17)20(24-19)25-7-9-26-10-8-25/h5-6,11-12,21H,2-3,7-10H2,1,4H3/b6-5-,21-15+.
What are the key properties of 3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine?
3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine has a molecular weight of 349.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]pyrido[3,2-d]pyrimidin-7-yl]but-3-en-2-imine is sourced from PubChem (CID 87621530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).