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

C25H37N5O2 — CID 138666527

IUPAC3-methyl-1-[4-(2-methylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-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(C)CC)C1)=C(C)C
InChIInChI=1S/C25H37N5O2/c1-8-17(4)14-32-23-19-9-12-30(13-20(19)27-15-28-23)24(31)21(16(2)3)18(5)22(26-7)29-25(6)10-11-25/h15,17,29H,7-14H2,1-6H3/b22-18-
InChIKeyHEQKZHDTKOVALS-PYCFMQQDSA-N
MW439.60 g/mol
LogP4.20
Rot. Bonds9

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

3-methyl-1-[4-(2-methylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (PubChem CID 138666527) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 3-methyl-1-[4-(2-methylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(2-methylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
PubChem CID138666527
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name3-methyl-1-[4-(2-methylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-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(C)CC)C1)=C(C)C
InChIInChI=1S/C25H37N5O2/c1-8-17(4)14-32-23-19-9-12-30(13-20(19)27-15-28-23)24(31)21(16(2)3)18(5)22(26-7)29-25(6)10-11-25/h15,17,29H,7-14H2,1-6H3/b22-18-
InChIKeyHEQKZHDTKOVALS-PYCFMQQDSA-N
XLogP4.20
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.20
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 3-methyl-1-[4-(2-methylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[4-(2-methylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (CID 138666527) is 3-methyl-1-[4-(2-methylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[4-(2-methylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[4-(2-methylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-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(C)CC)C1)=C(C)C.
What is the InChIKey of 3-methyl-1-[4-(2-methylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The InChIKey is HEQKZHDTKOVALS-PYCFMQQDSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-8-17(4)14-32-23-19-9-12-30(13-20(19)27-15-28-23)24(31)21(16(2)3)18(5)22(26-7)29-25(6)10-11-25/h15,17,29H,7-14H2,1-6H3/b22-18-.
What are the key properties of 3-methyl-1-[4-(2-methylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
3-methyl-1-[4-(2-methylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one has a molecular weight of 439.60 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(2-methylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is sourced from PubChem (CID 138666527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).