bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride

C34H50Cl4N8O3 — CID 67711682

IUPACbis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O.c1cnc(NCCCNCC2CCc3ccccc3O2)nc1.c1cnc(NCCCNCC2CCc3ccccc3O2)nc1
InChIInChI=1S/2C17H22N4O.4ClH.H2O/c2*1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17;;;;;/h2*1-2,4-6,11-12,15,18H,3,7-10,13H2,(H,19,20,21);4*1H;1H2
InChIKeyHRQXFAJRWNCLCU-UHFFFAOYSA-N
MW760.64 g/mol
LogP5.39
Rot. Bonds14

About bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride

bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride (PubChem CID 67711682) has the molecular formula C34H50Cl4N8O3 and a molecular weight of 760.64 g/mol. Its IUPAC name is bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride
PubChem CID67711682
Molecular FormulaC34H50Cl4N8O3
Molecular Weight760.64 g/mol
Exact Mass758.28
IUPAC Namebis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O.c1cnc(NCCCNCC2CCc3ccccc3O2)nc1.c1cnc(NCCCNCC2CCc3ccccc3O2)nc1
InChIInChI=1S/2C17H22N4O.4ClH.H2O/c2*1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17;;;;;/h2*1-2,4-6,11-12,15,18H,3,7-10,13H2,(H,19,20,21);4*1H;1H2
InChIKeyHRQXFAJRWNCLCU-UHFFFAOYSA-N
XLogP5.39
TPSA149.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.64
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 57099977
bis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride
CID 131719475
N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine
CID 18694196
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
CID 10731942
2-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid
CID 70264062
2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one
CID 21472324
9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one
CID 143619575
3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione
CID 56850665
methyl 3-[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate
CID 54513743
3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one
CID 90973056
3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one
CID 89294443
1-(3,4-dihydro-2H-chromen-2-yl)-N-(naphthalen-1-ylmethyl)methanamine
CID 138714590

Frequently Asked Questions

What is the IUPAC name of bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride?
The IUPAC name of bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride (CID 67711682) is bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride?
The canonical SMILES for bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride is Cl.Cl.Cl.Cl.O.c1cnc(NCCCNCC2CCc3ccccc3O2)nc1.c1cnc(NCCCNCC2CCc3ccccc3O2)nc1.
What is the InChIKey of bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride?
The InChIKey is HRQXFAJRWNCLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H22N4O.4ClH.H2O/c2*1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17;;;;;/h2*1-2,4-6,11-12,15,18H,3,7-10,13H2,(H,19,20,21);4*1H;1H2.
What are the key properties of bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride?
bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride has a molecular weight of 760.64 g/mol, XLogP of 5.39, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride is sourced from PubChem (CID 67711682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).