2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen

C22H31N5O2 — CID 144694886

IUPAC2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen
SMILES[H]/N=C(\c1cc(N2C[C@@H](C)O[C@@H](C)C2)ncn1)c1cc(OC2(CC)CC2)ccc1N.[H][H]
InChIInChI=1S/C22H29N5O2.H2/c1-4-22(7-8-22)29-16-5-6-18(23)17(9-16)21(24)19-10-20(26-13-25-19)27-11-14(2)28-15(3)12-27;/h5-6,9-10,13-15,24H,4,7-8,11-12,23H2,1-3H3;1H/b24-21-;/t14-,15+;
InChIKeyGDUNXEIODMZXLL-AXFTXAPKSA-N
MW397.52 g/mol
LogP3.66
Rot. Bonds6

About 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen

2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen (PubChem CID 144694886) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen.

Molecular Properties

Compound Name2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen
PubChem CID144694886
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen
SMILES[H]/N=C(\c1cc(N2C[C@@H](C)O[C@@H](C)C2)ncn1)c1cc(OC2(CC)CC2)ccc1N.[H][H]
InChIInChI=1S/C22H29N5O2.H2/c1-4-22(7-8-22)29-16-5-6-18(23)17(9-16)21(24)19-10-20(26-13-25-19)27-11-14(2)28-15(3)12-27;/h5-6,9-10,13-15,24H,4,7-8,11-12,23H2,1-3H3;1H/b24-21-;/t14-,15+;
InChIKeyGDUNXEIODMZXLL-AXFTXAPKSA-N
XLogP3.66
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.66
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'}

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Related Compounds

2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline
CID 130414441
(3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol
CID 130414099
1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol
CID 123753694
4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline
CID 130414570
(3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine
CID 130414664
2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 144697268
4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123362799
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
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-[(2R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(5-methoxypyrazin-2-yl)aniline
CID 144694480
2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 144694996

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen?
The IUPAC name of 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen (CID 144694886) is 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen.
What is the SMILES notation for 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen?
The canonical SMILES for 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen is [H]/N=C(\c1cc(N2C[C@@H](C)O[C@@H](C)C2)ncn1)c1cc(OC2(CC)CC2)ccc1N.[H][H].
What is the InChIKey of 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen?
The InChIKey is GDUNXEIODMZXLL-AXFTXAPKSA-N. The full InChI is InChI=1S/C22H29N5O2.H2/c1-4-22(7-8-22)29-16-5-6-18(23)17(9-16)21(24)19-10-20(26-13-25-19)27-11-14(2)28-15(3)12-27;/h5-6,9-10,13-15,24H,4,7-8,11-12,23H2,1-3H3;1H/b24-21-;/t14-,15+;.
What are the key properties of 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen?
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen has a molecular weight of 397.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen is sourced from PubChem (CID 144694886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).