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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Related Compounds

2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 144697268
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
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-[(2R)-2-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 130372406
N'-[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]azetidin-3-yl]methanimidamide
CID 123781352
[4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 123253872
2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123660661
2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 144694996
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073
2-[6-[(3R)-4-(1-cyclopropylpropan-2-yl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414266

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).