2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline

C22H29N5O3 — CID 130414441

IUPAC2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline
SMILES[H]/N=C(\c1cc(N2C[C@@H](C)O[C@@H](C)C2)ncn1)c1cc(OC2(CC)COC2)ccc1N
InChIInChI=1S/C22H29N5O3/c1-4-22(11-28-12-22)30-16-5-6-18(23)17(7-16)21(24)19-8-20(26-13-25-19)27-9-14(2)29-15(3)10-27/h5-8,13-15,24H,4,9-12,23H2,1-3H3/b24-21-/t14-,15+
InChIKeyRTNYEJFLKDQDCJ-FDLSJUPPSA-N
MW411.51 g/mol
LogP2.65
Rot. Bonds6

About 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline

2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline (PubChem CID 130414441) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline.

Molecular Properties

Compound Name2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline
PubChem CID130414441
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline
SMILES[H]/N=C(\c1cc(N2C[C@@H](C)O[C@@H](C)C2)ncn1)c1cc(OC2(CC)COC2)ccc1N
InChIInChI=1S/C22H29N5O3/c1-4-22(11-28-12-22)30-16-5-6-18(23)17(7-16)21(24)19-8-20(26-13-25-19)27-9-14(2)29-15(3)10-27/h5-8,13-15,24H,4,9-12,23H2,1-3H3/b24-21-/t14-,15+
InChIKeyRTNYEJFLKDQDCJ-FDLSJUPPSA-N
XLogP2.65
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline?
The IUPAC name of 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline (CID 130414441) is 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline.
What is the SMILES notation for 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline?
The canonical SMILES for 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline is [H]/N=C(\c1cc(N2C[C@@H](C)O[C@@H](C)C2)ncn1)c1cc(OC2(CC)COC2)ccc1N.
What is the InChIKey of 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline?
The InChIKey is RTNYEJFLKDQDCJ-FDLSJUPPSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-4-22(11-28-12-22)30-16-5-6-18(23)17(7-16)21(24)19-8-20(26-13-25-19)27-9-14(2)29-15(3)10-27/h5-8,13-15,24H,4,9-12,23H2,1-3H3/b24-21-/t14-,15+.
What are the key properties of 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline?
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline has a molecular weight of 411.51 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-ethyloxetan-3-yl)oxyaniline is sourced from PubChem (CID 130414441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).