4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen

C23H33N5O2 — CID 144697423

IUPAC4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen
SMILES[H]/N=C(\c1cc(N2CCOCC2CC(C)C)ncn1)c1cc(OC2(C)CC2)ccc1N.[H][H]
InChIInChI=1S/C23H31N5O2.H2/c1-15(2)10-16-13-29-9-8-28(16)21-12-20(26-14-27-21)22(25)18-11-17(4-5-19(18)24)30-23(3)6-7-23;/h4-5,11-12,14-16,25H,6-10,13,24H2,1-3H3;1H/b25-22-;
InChIKeyOFRCJLCPTJKYTH-SIZUISDESA-N
MW411.55 g/mol
LogP3.90
Rot. Bonds7

About 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen

4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen (PubChem CID 144697423) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen.

Molecular Properties

Compound Name4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen
PubChem CID144697423
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen
SMILES[H]/N=C(\c1cc(N2CCOCC2CC(C)C)ncn1)c1cc(OC2(C)CC2)ccc1N.[H][H]
InChIInChI=1S/C23H31N5O2.H2/c1-15(2)10-16-13-29-9-8-28(16)21-12-20(26-14-27-21)22(25)18-11-17(4-5-19(18)24)30-23(3)6-7-23;/h4-5,11-12,14-16,25H,6-10,13,24H2,1-3H3;1H/b25-22-;
InChIKeyOFRCJLCPTJKYTH-SIZUISDESA-N
XLogP3.90
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.90
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-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline
CID 123545233
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 144694996
4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123709189
2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414072
2-[6-[(3R)-4-(1-cyclopropylpropan-2-yl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414266
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
4-(1-methylcyclopropyl)oxy-2-(6-methylpyrimidine-4-carboximidoyl)aniline
CID 165137446
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen
CID 144694886
[4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 123253872
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen?
The IUPAC name of 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen (CID 144697423) is 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen.
What is the SMILES notation for 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen?
The canonical SMILES for 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen is [H]/N=C(\c1cc(N2CCOCC2CC(C)C)ncn1)c1cc(OC2(C)CC2)ccc1N.[H][H].
What is the InChIKey of 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen?
The InChIKey is OFRCJLCPTJKYTH-SIZUISDESA-N. The full InChI is InChI=1S/C23H31N5O2.H2/c1-15(2)10-16-13-29-9-8-28(16)21-12-20(26-14-27-21)22(25)18-11-17(4-5-19(18)24)30-23(3)6-7-23;/h4-5,11-12,14-16,25H,6-10,13,24H2,1-3H3;1H/b25-22-;.
What are the key properties of 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen?
4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen has a molecular weight of 411.55 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline;molecular hydrogen is sourced from PubChem (CID 144697423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).