3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide

C21H32N7O2+ — CID 143533487

IUPAC3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide
SMILESCCCN(CCC)c1cc(/C=N/Nc2cccc(C(N)=O)c2)nc(OCCNC)[nH+]1
InChIInChI=1S/C21H31N7O2/c1-4-10-28(11-5-2)19-14-18(25-21(26-19)30-12-9-23-3)15-24-27-17-8-6-7-16(13-17)20(22)29/h6-8,13-15,23,27H,4-5,9-12H2,1-3H3,(H2,22,29)/p+1/b24-15+
InChIKeyUXYNJACQBRCVAI-BUVRLJJBSA-O
MW414.53 g/mol
LogP1.67
Rot. Bonds13

About 3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide

3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide (PubChem CID 143533487) has the molecular formula C21H32N7O2+ and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide.

Molecular Properties

Compound Name3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide
PubChem CID143533487
Molecular FormulaC21H32N7O2+
Molecular Weight414.53 g/mol
Exact Mass414.26
IUPAC Name3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide
SMILESCCCN(CCC)c1cc(/C=N/Nc2cccc(C(N)=O)c2)nc(OCCNC)[nH+]1
InChIInChI=1S/C21H31N7O2/c1-4-10-28(11-5-2)19-14-18(25-21(26-19)30-12-9-23-3)15-24-27-17-8-6-7-16(13-17)20(22)29/h6-8,13-15,23,27H,4-5,9-12H2,1-3H3,(H2,22,29)/p+1/b24-15+
InChIKeyUXYNJACQBRCVAI-BUVRLJJBSA-O
XLogP1.67
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2E)-2-[[4-(dipropylamino)-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]methylidene]hydrazinyl]benzamide
CID 89163631
3-[(2E)-2-[[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide
CID 11395875
3-[2-[[6-morpholin-4-yl-2-(2-piperidin-1-ylethoxy)pyrimidin-4-yl]methylidene]hydrazinyl]benzamide
CID 66682604
3-[2-[[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]methylidene]hydrazinyl]benzamide
CID 66682180
3-[2-[[6-(2-hydroxy-2-methylpropoxy)-4-morpholin-4-yl-2-pyridinyl]methylidene]hydrazinyl]benzamide
CID 66648377
3-[2-[[6-(2-hydroxy-2-methylpropoxy)-2-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide
CID 66648290
3-[(2E)-2-[[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylidene]hydrazinyl]benzamide;3-[(2E)-2-[[2-[2-(methylamino)ethoxy]-6-morpholin-4-ylpyrimidin-4-yl]methylidene]hydrazinyl]benzamide;3-[(2E)-2-[[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]methylidene]hydrazinyl]benzamide;3-[(2E)-2-[[6-morpholin-4-yl-2-(2-piperidin-1-ylethoxy)pyrimidin-4-yl]methylidene]hydrazinyl]benzamide;3-[(2E)-2-[[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-2-pyridinyl]methylidene]hydrazinyl]benzamide;3-[(2E)-2-[[6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]methylidene]hydrazinyl]benzamide
CID 172984251
3-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841497
3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841392
6-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
CID 89332198
3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 26869696
3-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]benzoate
CID 7065216

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide?
The IUPAC name of 3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide (CID 143533487) is 3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide.
What is the SMILES notation for 3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide?
The canonical SMILES for 3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide is CCCN(CCC)c1cc(/C=N/Nc2cccc(C(N)=O)c2)nc(OCCNC)[nH+]1.
What is the InChIKey of 3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide?
The InChIKey is UXYNJACQBRCVAI-BUVRLJJBSA-O. The full InChI is InChI=1S/C21H31N7O2/c1-4-10-28(11-5-2)19-14-18(25-21(26-19)30-12-9-23-3)15-24-27-17-8-6-7-16(13-17)20(22)29/h6-8,13-15,23,27H,4-5,9-12H2,1-3H3,(H2,22,29)/p+1/b24-15+.
What are the key properties of 3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide?
3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide has a molecular weight of 414.53 g/mol, XLogP of 1.67, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[[6-(dipropylamino)-2-[2-(methylamino)ethoxy]pyrimidin-1-ium-4-yl]methylidene]hydrazinyl]benzamide is sourced from PubChem (CID 143533487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).