but-3-enal;6-[(E)-but-2-en-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2,3-d]pyrimidin-4-amine;N-methylmethanamine

C27H36N4O3 — CID 143163779

IUPACbut-3-enal;6-[(E)-but-2-en-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2,3-d]pyrimidin-4-amine;N-methylmethanamine
SMILESC/C=C(\C)c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1.C=CCC=O.CNC
InChIInChI=1S/C21H23N3O2.C4H6O.C2H7N/c1-3-14(2)19-17(15-8-5-4-6-9-15)18-20(23-13-24-21(18)26-19)22-12-16-10-7-11-25-16;1-2-3-4-5;1-3-2/h3-6,8-9,13,16H,7,10-12H2,1-2H3,(H,22,23,24);2,4H,1,3H2;3H,1-2H3/b14-3+;;/t16-;;/m0../s1
InChIKeyLXRRCVPWDOEUQJ-UWZFMUMYSA-N
MW464.61 g/mol
LogP5.50
Rot. Bonds7

About but-3-enal;6-[(E)-but-2-en-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2,3-d]pyrimidin-4-amine;N-methylmethanamine

but-3-enal;6-[(E)-but-2-en-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2,3-d]pyrimidin-4-amine;N-methylmethanamine (PubChem CID 143163779) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is but-3-enal;6-[(E)-but-2-en-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2,3-d]pyrimidin-4-amine;N-methylmethanamine.

Molecular Properties

Compound Namebut-3-enal;6-[(E)-but-2-en-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2,3-d]pyrimidin-4-amine;N-methylmethanamine
PubChem CID143163779
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Namebut-3-enal;6-[(E)-but-2-en-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2,3-d]pyrimidin-4-amine;N-methylmethanamine
SMILESC/C=C(\C)c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1.C=CCC=O.CNC
InChIInChI=1S/C21H23N3O2.C4H6O.C2H7N/c1-3-14(2)19-17(15-8-5-4-6-9-15)18-20(23-13-24-21(18)26-19)22-12-16-10-7-11-25-16;1-2-3-4-5;1-3-2/h3-6,8-9,13,16H,7,10-12H2,1-2H3,(H,22,23,24);2,4H,1,3H2;3H,1-2H3/b14-3+;;/t16-;;/m0../s1
InChIKeyLXRRCVPWDOEUQJ-UWZFMUMYSA-N
XLogP5.50
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(oxolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine
CID 58603315
4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]benzaldehyde
CID 11509547
(4-methylpiperazin-1-yl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone
CID 58603256
N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine
CID 58603273
N-(furan-2-ylmethyl)-4-[4-(oxolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 58603276
N-[[(2S)-oxolan-2-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 733188
3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 50806151
3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 20922530
N-(1,3-oxathiolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine
CID 11646785
6-N-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542939
N-(oxolan-2-ylmethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 2952887
5-methyl-4-[[(2S)-oxolan-2-yl]methylamino]-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 25294833

Frequently Asked Questions

What is the IUPAC name of but-3-enal;6-[(E)-but-2-en-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2,3-d]pyrimidin-4-amine;N-methylmethanamine?
The IUPAC name of but-3-enal;6-[(E)-but-2-en-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2,3-d]pyrimidin-4-amine;N-methylmethanamine (CID 143163779) is but-3-enal;6-[(E)-but-2-en-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2,3-d]pyrimidin-4-amine;N-methylmethanamine.
What is the SMILES notation for but-3-enal;6-[(E)-but-2-en-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2,3-d]pyrimidin-4-amine;N-methylmethanamine?
The canonical SMILES for but-3-enal;6-[(E)-but-2-en-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2,3-d]pyrimidin-4-amine;N-methylmethanamine is C/C=C(\C)c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1.C=CCC=O.CNC.
What is the InChIKey of but-3-enal;6-[(E)-but-2-en-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2,3-d]pyrimidin-4-amine;N-methylmethanamine?
The InChIKey is LXRRCVPWDOEUQJ-UWZFMUMYSA-N. The full InChI is InChI=1S/C21H23N3O2.C4H6O.C2H7N/c1-3-14(2)19-17(15-8-5-4-6-9-15)18-20(23-13-24-21(18)26-19)22-12-16-10-7-11-25-16;1-2-3-4-5;1-3-2/h3-6,8-9,13,16H,7,10-12H2,1-2H3,(H,22,23,24);2,4H,1,3H2;3H,1-2H3/b14-3+;;/t16-;;/m0../s1.
What are the key properties of but-3-enal;6-[(E)-but-2-en-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2,3-d]pyrimidin-4-amine;N-methylmethanamine?
but-3-enal;6-[(E)-but-2-en-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2,3-d]pyrimidin-4-amine;N-methylmethanamine has a molecular weight of 464.61 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enal;6-[(E)-but-2-en-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2,3-d]pyrimidin-4-amine;N-methylmethanamine is sourced from PubChem (CID 143163779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).