1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone

C18H27N5O3 — CID 70758590

IUPAC1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCc2nc(NC)nc(C(=O)N3CCCC3)c2C1
InChIInChI=1S/C18H27N5O3/c1-3-10-26-12-15(24)23-9-6-14-13(11-23)16(21-18(19-2)20-14)17(25)22-7-4-5-8-22/h3-12H2,1-2H3,(H,19,20,21)
InChIKeyXJAAFONYSSCNJE-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.07
Rot. Bonds6

About 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone

1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone (PubChem CID 70758590) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone
PubChem CID70758590
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCc2nc(NC)nc(C(=O)N3CCCC3)c2C1
InChIInChI=1S/C18H27N5O3/c1-3-10-26-12-15(24)23-9-6-14-13(11-23)16(21-18(19-2)20-14)17(25)22-7-4-5-8-22/h3-12H2,1-2H3,(H,19,20,21)
InChIKeyXJAAFONYSSCNJE-UHFFFAOYSA-N
XLogP1.07
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(cyclopentylcarbonyl)-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 70712572
6-(2-methoxybutanoyl)-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 70742306
N-methyl-6-[3-(methylthio)propanoyl]-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 70749385
6-{[ethyl(methyl)amino]acetyl}-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 70761821
N-(2-morpholin-4-ylethyl)-6-propan-2-yl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 71830565
N-(2-methoxyethyl)-2-piperidin-1-yl-6-propan-2-ylpyrimidine-4-carboxamide
CID 71830615
N-(2-methoxyethyl)-6-propan-2-yl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 91945499
2-[1-(2-Methoxyacetyl)pyrrolidin-2-yl]-4-methyl-8-(2-methylpropyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110260778
3-{[2-(methylamino)-4-(1-pyrrolidinylcarbonyl)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl]methyl}-3-pyrrolidinol dihydrochloride
CID 70765294
6-(cyclopropylsulfonyl)-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 72909924
3-{2-[2-(methylamino)-4-(pyrrolidin-1-ylcarbonyl)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
CID 72918863
6-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 72934703

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone?
The IUPAC name of 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone (CID 70758590) is 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone?
The canonical SMILES for 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone is CCCOCC(=O)N1CCc2nc(NC)nc(C(=O)N3CCCC3)c2C1.
What is the InChIKey of 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone?
The InChIKey is XJAAFONYSSCNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-3-10-26-12-15(24)23-9-6-14-13(11-23)16(21-18(19-2)20-14)17(25)22-7-4-5-8-22/h3-12H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone?
1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone has a molecular weight of 361.45 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone is sourced from PubChem (CID 70758590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).