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

C16H20N4O — CID 21460878

IUPACN-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
SMILESc1cnc(NCCNCC2CCc3ccccc3O2)nc1
InChIInChI=1S/C16H20N4O/c1-2-5-15-13(4-1)6-7-14(21-15)12-17-10-11-20-16-18-8-3-9-19-16/h1-5,8-9,14,17H,6-7,10-12H2,(H,18,19,20)
InChIKeyCJXUXTHPYZFZPK-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.87
Rot. Bonds6

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

N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine (PubChem CID 21460878) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
PubChem CID21460878
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC NameN-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
SMILESc1cnc(NCCNCC2CCc3ccccc3O2)nc1
InChIInChI=1S/C16H20N4O/c1-2-5-15-13(4-1)6-7-14(21-15)12-17-10-11-20-16-18-8-3-9-19-16/h1-5,8-9,14,17H,6-7,10-12H2,(H,18,19,20)
InChIKeyCJXUXTHPYZFZPK-UHFFFAOYSA-N
XLogP1.87
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.87
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-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine?
The IUPAC name of N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine (CID 21460878) is N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine is c1cnc(NCCNCC2CCc3ccccc3O2)nc1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine?
The InChIKey is CJXUXTHPYZFZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-5-15-13(4-1)6-7-14(21-15)12-17-10-11-20-16-18-8-3-9-19-16/h1-5,8-9,14,17H,6-7,10-12H2,(H,18,19,20).
What are the key properties of N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine?
N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine has a molecular weight of 284.36 g/mol, XLogP of 1.87, 6 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-ylethane-1,2-diamine is sourced from PubChem (CID 21460878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).