cyclohexane;N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide;N-(2-methoxyethyl)formamide

C31H50N6O4 — CID 177054884

IUPACcyclohexane;N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide;N-(2-methoxyethyl)formamide
SMILESC1CCCCC1.CCNc1cc(CNC(=O)c2ccc(N3CCC(COC)C3)cc2)nc(C)n1.COCCNC=O
InChIInChI=1S/C21H29N5O2.C6H12.C4H9NO2/c1-4-22-20-11-18(24-15(2)25-20)12-23-21(27)17-5-7-19(8-6-17)26-10-9-16(13-26)14-28-3;1-2-4-6-5-3-1;1-7-3-2-5-4-6/h5-8,11,16H,4,9-10,12-14H2,1-3H3,(H,23,27)(H,22,24,25);1-6H2;4H,2-3H2,1H3,(H,5,6)
InChIKeyXMVYTHBALOOMJQ-UHFFFAOYSA-N
MW570.78 g/mol
LogP4.34
Rot. Bonds12

About cyclohexane;N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide;N-(2-methoxyethyl)formamide

cyclohexane;N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide;N-(2-methoxyethyl)formamide (PubChem CID 177054884) has the molecular formula C31H50N6O4 and a molecular weight of 570.78 g/mol. Its IUPAC name is cyclohexane;N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide;N-(2-methoxyethyl)formamide.

Molecular Properties

Compound Namecyclohexane;N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide;N-(2-methoxyethyl)formamide
PubChem CID177054884
Molecular FormulaC31H50N6O4
Molecular Weight570.78 g/mol
Exact Mass570.39
IUPAC Namecyclohexane;N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide;N-(2-methoxyethyl)formamide
SMILESC1CCCCC1.CCNc1cc(CNC(=O)c2ccc(N3CCC(COC)C3)cc2)nc(C)n1.COCCNC=O
InChIInChI=1S/C21H29N5O2.C6H12.C4H9NO2/c1-4-22-20-11-18(24-15(2)25-20)12-23-21(27)17-5-7-19(8-6-17)26-10-9-16(13-26)14-28-3;1-2-4-6-5-3-1;1-7-3-2-5-4-6/h5-8,11,16H,4,9-10,12-14H2,1-3H3,(H,23,27)(H,22,24,25);1-6H2;4H,2-3H2,1H3,(H,5,6)
InChIKeyXMVYTHBALOOMJQ-UHFFFAOYSA-N
XLogP4.34
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.78
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-(3-methoxyazetidin-1-yl)benzamide
CID 177054960
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547
N-[[4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 64597384
N-(2-amino-5-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide
CID 167815058
N-ethyl-6-[3-(methoxymethyl)pyrrolidin-1-yl]-5-nitropyridin-2-amine
CID 80844959
4-amino-N-ethyl-3-[3-(methoxymethyl)piperidin-1-yl]benzamide
CID 106585831
N-ethyl-6-[3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-amine
CID 78998953
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 110640583
3-[4-[[6-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]prop-2-ynoic acid
CID 177054906
1-[2-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 79600312
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 121074564
1-[4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]-N-methylmethanamine
CID 64599616

Frequently Asked Questions

What is the IUPAC name of cyclohexane;N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide;N-(2-methoxyethyl)formamide?
The IUPAC name of cyclohexane;N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide;N-(2-methoxyethyl)formamide (CID 177054884) is cyclohexane;N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide;N-(2-methoxyethyl)formamide.
What is the SMILES notation for cyclohexane;N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide;N-(2-methoxyethyl)formamide?
The canonical SMILES for cyclohexane;N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide;N-(2-methoxyethyl)formamide is C1CCCCC1.CCNc1cc(CNC(=O)c2ccc(N3CCC(COC)C3)cc2)nc(C)n1.COCCNC=O.
What is the InChIKey of cyclohexane;N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide;N-(2-methoxyethyl)formamide?
The InChIKey is XMVYTHBALOOMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.C6H12.C4H9NO2/c1-4-22-20-11-18(24-15(2)25-20)12-23-21(27)17-5-7-19(8-6-17)26-10-9-16(13-26)14-28-3;1-2-4-6-5-3-1;1-7-3-2-5-4-6/h5-8,11,16H,4,9-10,12-14H2,1-3H3,(H,23,27)(H,22,24,25);1-6H2;4H,2-3H2,1H3,(H,5,6).
What are the key properties of cyclohexane;N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide;N-(2-methoxyethyl)formamide?
cyclohexane;N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide;N-(2-methoxyethyl)formamide has a molecular weight of 570.78 g/mol, XLogP of 4.34, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide;N-(2-methoxyethyl)formamide is sourced from PubChem (CID 177054884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).