2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline

C21H27N5O2 — CID 144694996

IUPAC2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(\c1cc(N2C(C)COC[C@H]2C)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C21H27N5O2/c1-13-10-27-11-14(2)26(13)19-9-18(24-12-25-19)20(23)16-8-15(4-5-17(16)22)28-21(3)6-7-21/h4-5,8-9,12-14,23H,6-7,10-11,22H2,1-3H3/b23-20-/t13-,14?/m1/s1
InChIKeyLQHHRHLQASYVLM-VGZPKLPJSA-N
MW381.48 g/mol
LogP3.02
Rot. Bonds5

About 2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline

2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline (PubChem CID 144694996) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline.

Molecular Properties

Compound Name2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
PubChem CID144694996
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(\c1cc(N2C(C)COC[C@H]2C)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C21H27N5O2/c1-13-10-27-11-14(2)26(13)19-9-18(24-12-25-19)20(23)16-8-15(4-5-17(16)22)28-21(3)6-7-21/h4-5,8-9,12-14,23H,6-7,10-11,22H2,1-3H3/b23-20-/t13-,14?/m1/s1
InChIKeyLQHHRHLQASYVLM-VGZPKLPJSA-N
XLogP3.02
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.02
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

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
4-(1-methylcyclopropyl)oxy-2-(6-methylpyrimidine-4-carboximidoyl)aniline
CID 165137446
4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline
CID 123545233
2-[6-[(6R)-2-ethynyl-6-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 144697268
4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123709189
4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen
CID 144697423
N'-[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]azetidin-3-yl]methanimidamide
CID 123781352
2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123660661
2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414072
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The IUPAC name of 2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline (CID 144694996) is 2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline.
What is the SMILES notation for 2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The canonical SMILES for 2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline is [H]/N=C(\c1cc(N2C(C)COC[C@H]2C)ncn1)c1cc(OC2(C)CC2)ccc1N.
What is the InChIKey of 2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The InChIKey is LQHHRHLQASYVLM-VGZPKLPJSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-13-10-27-11-14(2)26(13)19-9-18(24-12-25-19)20(23)16-8-15(4-5-17(16)22)28-21(3)6-7-21/h4-5,8-9,12-14,23H,6-7,10-11,22H2,1-3H3/b23-20-/t13-,14?/m1/s1.
What are the key properties of 2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline has a molecular weight of 381.48 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline is sourced from PubChem (CID 144694996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).