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

C17H22N4O — CID 21460905

IUPACN-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
SMILESc1cnc(NCCCNCC2CCc3ccccc3O2)nc1
InChIInChI=1S/C17H22N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,4-6,11-12,15,18H,3,7-10,13H2,(H,19,20,21)
InChIKeyUBKPEZPIHJFKRG-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.26
Rot. Bonds7

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

N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine (PubChem CID 21460905) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
PubChem CID21460905
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC NameN-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
SMILESc1cnc(NCCCNCC2CCc3ccccc3O2)nc1
InChIInChI=1S/C17H22N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,4-6,11-12,15,18H,3,7-10,13H2,(H,19,20,21)
InChIKeyUBKPEZPIHJFKRG-UHFFFAOYSA-N
XLogP2.26
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
CID 19432941
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 44393134
5-[(4-Butoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 623352
N*2*-(2-Phenoxy-ethyl)-N*4*-((S)-1-phenyl-ethyl)-pyridine-2,4-diamine
CID 44393073
2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
CID 44393169
N*4*-(2-Phenoxy-ethyl)-N*2*-((S)-1-phenyl-ethyl)-pyridine-2,4-diamine
CID 44393192
2-(6-(4-(4-Aminopyrimidin-2-yloxy)piperidin-1-yl)-5-fluoropyrimidin-4-yloxy)benzonitrile
CID 46879893
5-(4-Isobutoxy-benzyl)-pyrimidine-2,4-diamine
CID 739795
2,4-Pyrimidinediamine, 5-[[4-(1-methylethoxy)phenyl]methyl]-
CID 826184
5-[(4-Benzyloxy)benzyl]-2,4-diaminopyrimidine
CID 463128
5-(3-Ethoxy-benzyl)-pyrimidine-2,4-diamine
CID 10634047
5-[(4-Ethoxy-3,5-diethylphenyl)methyl]pyrimidine-2,4-diamine
CID 13112756

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine?
The IUPAC name of N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine (CID 21460905) is N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine is c1cnc(NCCCNCC2CCc3ccccc3O2)nc1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine?
The InChIKey is UBKPEZPIHJFKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,4-6,11-12,15,18H,3,7-10,13H2,(H,19,20,21).
What are the key properties of N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine?
N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine has a molecular weight of 298.39 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine is sourced from PubChem (CID 21460905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).