1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one

C22H31N5O2 — CID 138665450

IUPAC1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ncnc2OCC)C1)=C(C)C
InChIInChI=1S/C22H31N5O2/c1-7-29-20-16-8-11-27(12-17(16)24-13-25-20)21(28)18(14(2)3)15(4)19(23-6)26-22(5)9-10-22/h13,26H,6-12H2,1-5H3/b19-15-
InChIKeyBGCJBDADYKWYQZ-CYVLTUHYSA-N
MW397.52 g/mol
LogP3.17
Rot. Bonds7

About 1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one

1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (PubChem CID 138665450) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
PubChem CID138665450
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ncnc2OCC)C1)=C(C)C
InChIInChI=1S/C22H31N5O2/c1-7-29-20-16-8-11-27(12-17(16)24-13-25-20)21(28)18(14(2)3)15(4)19(23-6)26-22(5)9-10-22/h13,26H,6-12H2,1-5H3/b19-15-
InChIKeyBGCJBDADYKWYQZ-CYVLTUHYSA-N
XLogP3.17
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The IUPAC name of 1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (CID 138665450) is 1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.
What is the SMILES notation for 1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The canonical SMILES for 1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ncnc2OCC)C1)=C(C)C.
What is the InChIKey of 1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The InChIKey is BGCJBDADYKWYQZ-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-7-29-20-16-8-11-27(12-17(16)24-13-25-20)21(28)18(14(2)3)15(4)19(23-6)26-22(5)9-10-22/h13,26H,6-12H2,1-5H3/b19-15-.
What are the key properties of 1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one has a molecular weight of 397.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is sourced from PubChem (CID 138665450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).