2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde

C25H34N6O3 — CID 156867036

IUPAC2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde
SMILES[H]/N=C(\c1cc(N2C[C@@H](C)N(CCOCC=O)[C@@H](C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C25H34N6O3/c1-17-14-30(15-18(2)31(17)8-10-33-11-9-32)23-13-22(28-16-29-23)24(27)20-12-19(4-5-21(20)26)34-25(3)6-7-25/h4-5,9,12-13,16-18,27H,6-8,10-11,14-15,26H2,1-3H3/b27-24-/t17-,18+
InChIKeyDAIRNXFENLYDHD-ZDIRMEFNSA-N
MW466.59 g/mol
LogP2.52
Rot. Bonds10

About 2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde

2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde (PubChem CID 156867036) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde.

Molecular Properties

Compound Name2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde
PubChem CID156867036
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde
SMILES[H]/N=C(\c1cc(N2C[C@@H](C)N(CCOCC=O)[C@@H](C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C25H34N6O3/c1-17-14-30(15-18(2)31(17)8-10-33-11-9-32)23-13-22(28-16-29-23)24(27)20-12-19(4-5-21(20)26)34-25(3)6-7-25/h4-5,9,12-13,16-18,27H,6-8,10-11,14-15,26H2,1-3H3/b27-24-/t17-,18+
InChIKeyDAIRNXFENLYDHD-ZDIRMEFNSA-N
XLogP2.52
TPSA117.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414
N'-[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]azetidin-3-yl]methanimidamide
CID 123781352
2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123660661
2-[6-[(3R)-4-(1-cyclopropylpropan-2-yl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414266
2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 144697268
4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123709189
2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 144694996
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 130414224
2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414527
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen
CID 144694886
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde?
The IUPAC name of 2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde (CID 156867036) is 2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde.
What is the SMILES notation for 2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde?
The canonical SMILES for 2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde is [H]/N=C(\c1cc(N2C[C@@H](C)N(CCOCC=O)[C@@H](C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N.
What is the InChIKey of 2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde?
The InChIKey is DAIRNXFENLYDHD-ZDIRMEFNSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-17-14-30(15-18(2)31(17)8-10-33-11-9-32)23-13-22(28-16-29-23)24(27)20-12-19(4-5-21(20)26)34-25(3)6-7-25/h4-5,9,12-13,16-18,27H,6-8,10-11,14-15,26H2,1-3H3/b27-24-/t17-,18+.
What are the key properties of 2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde?
2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde has a molecular weight of 466.59 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde is sourced from PubChem (CID 156867036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).