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

C23H31N5O2 — CID 123545233

IUPAC4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cc(N2CCOCC2CC(C)C)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C23H31N5O2/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/b25-22-
InChIKeyPERNEGWTUZVBQM-LVWGJNHUSA-N
MW409.53 g/mol
LogP3.66
Rot. Bonds7

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

4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline (PubChem CID 123545233) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline.

Molecular Properties

Compound Name4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline
PubChem CID123545233
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cc(N2CCOCC2CC(C)C)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C23H31N5O2/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/b25-22-
InChIKeyPERNEGWTUZVBQM-LVWGJNHUSA-N
XLogP3.66
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.66
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

Zotiraciclib
CID 16739650
6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329484
MLi-2
CID 78319901
6-methoxy-N-(3-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330170
6-methoxy-N-(4-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330172
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-{[2-(morpholin-4-yl)ethoxy]imino}methyl]pyrimidin-4-amine
CID 23646062
N-[4-(benzyloxy)phenyl]-6-(prop-2-en-1-yloxy)quinazolin-4-amine
CID 5329485
N-(2-((dimethylamino)methyl)-4-(3-(piperidin-1-yl)propoxy)phenyl)quinazolin-4-amine
CID 23628252
N-[3-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 14347174
N-[4-[2-(Dimethylamino)ethoxy]phenyl]-4-(3-pyridinyl)-2-pyrimidinamine
CID 14347179
N-[4-[3-(Dimethylamino)propoxy]phenyl]-4-(3-pyridinyl)-2-pyrimidinamine
CID 14347180
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 14347181

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?
The IUPAC name of 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline (CID 123545233) is 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline.
What is the SMILES notation for 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline?
The canonical SMILES for 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline is [H]/N=C(\c1cc(N2CCOCC2CC(C)C)ncn1)c1cc(OC2(C)CC2)ccc1N.
What is the InChIKey of 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline?
The InChIKey is PERNEGWTUZVBQM-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H31N5O2/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/b25-22-.
What are the key properties of 4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline?
4-(1-methylcyclopropyl)oxy-2-[6-[3-(2-methylpropyl)morpholin-4-yl]pyrimidine-4-carboximidoyl]aniline has a molecular weight of 409.53 g/mol, XLogP of 3.66, 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 is sourced from PubChem (CID 123545233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).