ethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene

C33H52N4O2 — CID 144829107

IUPACethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene
SMILESC=C(C)/C=C\C=C/C.C=CC.CC.CCOC.CN1CCC(Nc2ncc(C=O)cn2)(c2ccccc2)CC1
InChIInChI=1S/C17H20N4O.C8H12.C3H8O.C3H6.C2H6/c1-21-9-7-17(8-10-21,15-5-3-2-4-6-15)20-16-18-11-14(13-22)12-19-16;1-4-5-6-7-8(2)3;1-3-4-2;1-3-2;1-2/h2-6,11-13H,7-10H2,1H3,(H,18,19,20);4-7H,2H2,1,3H3;3H2,1-2H3;3H,1H2,2H3;1-2H3/b;5-4-,7-6-;;;
InChIKeyQWMNSIVUTOYVOL-HZEPZBOVSA-N
MW536.81 g/mol
LogP7.89
Rot. Bonds7

About ethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene

ethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene (PubChem CID 144829107) has the molecular formula C33H52N4O2 and a molecular weight of 536.81 g/mol. Its IUPAC name is ethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene.

Molecular Properties

Compound Nameethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene
PubChem CID144829107
Molecular FormulaC33H52N4O2
Molecular Weight536.81 g/mol
Exact Mass536.41
IUPAC Nameethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene
SMILESC=C(C)/C=C\C=C/C.C=CC.CC.CCOC.CN1CCC(Nc2ncc(C=O)cn2)(c2ccccc2)CC1
InChIInChI=1S/C17H20N4O.C8H12.C3H8O.C3H6.C2H6/c1-21-9-7-17(8-10-21,15-5-3-2-4-6-15)20-16-18-11-14(13-22)12-19-16;1-4-5-6-7-8(2)3;1-3-4-2;1-3-2;1-2/h2-6,11-13H,7-10H2,1H3,(H,18,19,20);4-7H,2H2,1,3H3;3H2,1-2H3;3H,1H2,2H3;1-2H3/b;5-4-,7-6-;;;
InChIKeyQWMNSIVUTOYVOL-HZEPZBOVSA-N
XLogP7.89
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.81
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene with MolForge

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Related Compounds

2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde
CID 144829093
ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
CID 118016639
ethyl 2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carboxylate;molecular hydrogen
CID 145295764
ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 118016596
2-[(1-phenylcyclopropyl)amino]pyrimidin-5-ol
CID 139332383
N-hydroxy-2-[[1-(hydroxymethyl)-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 155469324
ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 144829105
benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate
CID 118005857
N-hydroxy-2-[[1-(methylcarbamoyl)-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 118005584
ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 118016643
2-(ethylamino)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
CID 72873385
2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid
CID 159705164

Frequently Asked Questions

What is the IUPAC name of ethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene?
The IUPAC name of ethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene (CID 144829107) is ethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene.
What is the SMILES notation for ethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene?
The canonical SMILES for ethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene is C=C(C)/C=C\C=C/C.C=CC.CC.CCOC.CN1CCC(Nc2ncc(C=O)cn2)(c2ccccc2)CC1.
What is the InChIKey of ethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene?
The InChIKey is QWMNSIVUTOYVOL-HZEPZBOVSA-N. The full InChI is InChI=1S/C17H20N4O.C8H12.C3H8O.C3H6.C2H6/c1-21-9-7-17(8-10-21,15-5-3-2-4-6-15)20-16-18-11-14(13-22)12-19-16;1-4-5-6-7-8(2)3;1-3-4-2;1-3-2;1-2/h2-6,11-13H,7-10H2,1H3,(H,18,19,20);4-7H,2H2,1,3H3;3H2,1-2H3;3H,1H2,2H3;1-2H3/b;5-4-,7-6-;;;.
What are the key properties of ethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene?
ethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene has a molecular weight of 536.81 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxyethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde;prop-1-ene is sourced from PubChem (CID 144829107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).