2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline

C22H25N5O2 — CID 144697268

IUPAC2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(\c1cc(N2CC(C#C)O[C@H](C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C22H25N5O2/c1-4-15-12-27(11-14(2)28-15)20-10-19(25-13-26-20)21(24)17-9-16(5-6-18(17)23)29-22(3)7-8-22/h1,5-6,9-10,13-15,24H,7-8,11-12,23H2,2-3H3/b24-21-/t14-,15?/m1/s1
InChIKeySNOMBBAWBUZTFA-KQUTUTTFSA-N
MW391.48 g/mol
LogP2.63
Rot. Bonds5

About 2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline

2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline (PubChem CID 144697268) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline.

Molecular Properties

Compound Name2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
PubChem CID144697268
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(\c1cc(N2CC(C#C)O[C@H](C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C22H25N5O2/c1-4-15-12-27(11-14(2)28-15)20-10-19(25-13-26-20)21(24)17-9-16(5-6-18(17)23)29-22(3)7-8-22/h1,5-6,9-10,13-15,24H,7-8,11-12,23H2,2-3H3/b24-21-/t14-,15?/m1/s1
InChIKeySNOMBBAWBUZTFA-KQUTUTTFSA-N
XLogP2.63
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414072
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen
CID 144694886
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline
CID 130414441
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
N'-[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]azetidin-3-yl]methanimidamide
CID 123781352
2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414
2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 144694996
2-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123882125
4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123709189
2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123660661
2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde
CID 156867036
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-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The IUPAC name of 2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline (CID 144697268) is 2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline.
What is the SMILES notation for 2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The canonical SMILES for 2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline is [H]/N=C(\c1cc(N2CC(C#C)O[C@H](C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N.
What is the InChIKey of 2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The InChIKey is SNOMBBAWBUZTFA-KQUTUTTFSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-4-15-12-27(11-14(2)28-15)20-10-19(25-13-26-20)21(24)17-9-16(5-6-18(17)23)29-22(3)7-8-22/h1,5-6,9-10,13-15,24H,7-8,11-12,23H2,2-3H3/b24-21-/t14-,15?/m1/s1.
What are the key properties of 2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline has a molecular weight of 391.48 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline is sourced from PubChem (CID 144697268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).