1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C26H32N6O3 — CID 59333752

IUPAC1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCOc1cc(Nc2nc(CCC3CCCO3)c3c(n2)CCN(C(C)=O)C3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H32N6O3/c1-17-14-32(16-27-17)24-9-6-19(13-25(24)34-3)28-26-29-22(8-7-20-5-4-12-35-20)21-15-31(18(2)33)11-10-23(21)30-26/h6,9,13-14,16,20H,4-5,7-8,10-12,15H2,1-3H3,(H,28,29,30)
InChIKeyHUKKGMIYOGMFRU-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.74
Rot. Bonds7

About 1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 59333752) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
PubChem CID59333752
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCOc1cc(Nc2nc(CCC3CCCO3)c3c(n2)CCN(C(C)=O)C3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H32N6O3/c1-17-14-32(16-27-17)24-9-6-19(13-25(24)34-3)28-26-29-22(8-7-20-5-4-12-35-20)21-15-31(18(2)33)11-10-23(21)30-26/h6,9,13-14,16,20H,4-5,7-8,10-12,15H2,1-3H3,(H,28,29,30)
InChIKeyHUKKGMIYOGMFRU-UHFFFAOYSA-N
XLogP3.74
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone with MolForge

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Related Compounds

tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59333773
4-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 67424510
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[(3-methoxyphenyl)methyl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46200058
4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
CID 59333801
1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 59577817
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 25106279
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-piperidin-1-ylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclohexane]-2-amine
CID 71260471
(6aR)-4-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
CID 138652397
4-N-cyclopentyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine
CID 71260365
3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 67334334
1,1,1-trifluoro-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one
CID 87190919

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 59333752) is 1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is COc1cc(Nc2nc(CCC3CCCO3)c3c(n2)CCN(C(C)=O)C3)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is HUKKGMIYOGMFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-17-14-32(16-27-17)24-9-6-19(13-25(24)34-3)28-26-29-22(8-7-20-5-4-12-35-20)21-15-31(18(2)33)11-10-23(21)30-26/h6,9,13-14,16,20H,4-5,7-8,10-12,15H2,1-3H3,(H,28,29,30).
What are the key properties of 1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 476.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 59333752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).