N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine

C17H22N4O — CID 57099977

IUPACN-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine
SMILESc1cnc(NCCCNC[C@H]2CCc3ccccc3O2)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)/t15-/m1/s1
InChIKeyUBKPEZPIHJFKRG-OAHLLOKOSA-N
MW298.39 g/mol
LogP2.26
Rot. Bonds7

About N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine

N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine (PubChem CID 57099977) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine
PubChem CID57099977
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC NameN-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine
SMILESc1cnc(NCCCNC[C@H]2CCc3ccccc3O2)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)/t15-/m1/s1
InChIKeyUBKPEZPIHJFKRG-OAHLLOKOSA-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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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine?
The IUPAC name of N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine (CID 57099977) is N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine?
The canonical SMILES for N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine is c1cnc(NCCCNC[C@H]2CCc3ccccc3O2)nc1.
What is the InChIKey of N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine?
The InChIKey is UBKPEZPIHJFKRG-OAHLLOKOSA-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)/t15-/m1/s1.
What are the key properties of N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine?
N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-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-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine is sourced from PubChem (CID 57099977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).