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

C21H23N5O2 — CID 130414072

IUPAC2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(\c1cc(N2CCO[C@H](C#C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C21H23N5O2/c1-3-14-12-26(8-9-27-14)19-11-18(24-13-25-19)20(23)16-10-15(4-5-17(16)22)28-21(2)6-7-21/h1,4-5,10-11,13-14,23H,6-9,12,22H2,2H3/b23-20-/t14-/m1/s1
InChIKeyAXASAYHUQWSHTP-LFAMDWDUSA-N
MW377.45 g/mol
LogP2.24
Rot. Bonds5

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

2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline (PubChem CID 130414072) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline.

Molecular Properties

Compound Name2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
PubChem CID130414072
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(\c1cc(N2CCO[C@H](C#C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C21H23N5O2/c1-3-14-12-26(8-9-27-14)19-11-18(24-13-25-19)20(23)16-10-15(4-5-17(16)22)28-21(2)6-7-21/h1,4-5,10-11,13-14,23H,6-9,12,22H2,2H3/b23-20-/t14-/m1/s1
InChIKeyAXASAYHUQWSHTP-LFAMDWDUSA-N
XLogP2.24
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The IUPAC name of 2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline (CID 130414072) is 2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline.
What is the SMILES notation for 2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The canonical SMILES for 2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline is [H]/N=C(\c1cc(N2CCO[C@H](C#C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N.
What is the InChIKey of 2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The InChIKey is AXASAYHUQWSHTP-LFAMDWDUSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-3-14-12-26(8-9-27-14)19-11-18(24-13-25-19)20(23)16-10-15(4-5-17(16)22)28-21(2)6-7-21/h1,4-5,10-11,13-14,23H,6-9,12,22H2,2H3/b23-20-/t14-/m1/s1.
What are the key properties of 2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline has a molecular weight of 377.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline is sourced from PubChem (CID 130414072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).