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

C21H29N5O2 — CID 138665646

IUPAC1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-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)N1CCc2ncnc(OC)c2C1)=C(C)C
InChIInChI=1S/C21H29N5O2/c1-13(2)17(14(3)18(22-5)25-21(4)8-9-21)20(27)26-10-7-16-15(11-26)19(28-6)24-12-23-16/h12,25H,5,7-11H2,1-4,6H3/b18-14-
InChIKeyRGWPFGBILDUAQH-JXAWBTAJSA-N
MW383.50 g/mol
LogP2.78
Rot. Bonds6

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

1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (PubChem CID 138665646) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-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-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
PubChem CID138665646
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-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)N1CCc2ncnc(OC)c2C1)=C(C)C
InChIInChI=1S/C21H29N5O2/c1-13(2)17(14(3)18(22-5)25-21(4)8-9-21)20(27)26-10-7-16-15(11-26)19(28-6)24-12-23-16/h12,25H,5,7-11H2,1-4,6H3/b18-14-
InChIKeyRGWPFGBILDUAQH-JXAWBTAJSA-N
XLogP2.78
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.78
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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Related Compounds

4-methoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
CID 50989214
N-(2-cyclohexylcyclopropyl)-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 102559317
1-[4-(fluoromethoxy)-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 138665449
1-[4-(fluoromethoxy)-2-(methoxymethyl)-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 138666502
4-ethoxy-N-methyl-N-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 136540536
1-[(S)-3-(5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-yloxy)-pyrrolidin-1-yl]-propan-1-one
CID 57495348
1-[3-(5,6,7,8-Tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one
CID 66653753
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
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propan-2-yloxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one
CID 138665603
(3E)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one
CID 138665643
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one
CID 138665875
1-(4-cyclopropyloxy-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 138666482

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-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-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (CID 138665646) is 1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-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-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-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-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-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)N1CCc2ncnc(OC)c2C1)=C(C)C.
What is the InChIKey of 1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The InChIKey is RGWPFGBILDUAQH-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-13(2)17(14(3)18(22-5)25-21(4)8-9-21)20(27)26-10-7-16-15(11-26)19(28-6)24-12-23-16/h12,25H,5,7-11H2,1-4,6H3/b18-14-.
What are the key properties of 1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-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 383.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-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 138665646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).