4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine

C22H18N4O2 — CID 176893682

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc3c(c2)OCO3)cc(-c2ccc3ccccc3c2)n1
InChIInChI=1S/C22H18N4O2/c23-22-25-18(17-7-6-15-3-1-2-4-16(15)10-17)11-21(26-22)24-12-14-5-8-19-20(9-14)28-13-27-19/h1-11H,12-13H2,(H3,23,24,25,26)
InChIKeyVUWXSTLMTIJUHA-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.22
Rot. Bonds4

About 4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine (PubChem CID 176893682) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine
PubChem CID176893682
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc3c(c2)OCO3)cc(-c2ccc3ccccc3c2)n1
InChIInChI=1S/C22H18N4O2/c23-22-25-18(17-7-6-15-3-1-2-4-16(15)10-17)11-21(26-22)24-12-14-5-8-19-20(9-14)28-13-27-19/h1-11H,12-13H2,(H3,23,24,25,26)
InChIKeyVUWXSTLMTIJUHA-UHFFFAOYSA-N
XLogP4.22
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine
CID 176893657
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-ethoxyphenyl)pyrimidine-2,4-diamine
CID 155200615
4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 125160881
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine
CID 31537868
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine
CID 112937087
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
CID 112932953
2-N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxypyridine-2,5-diamine
CID 62906634
6-N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112873049
N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-naphthalen-2-ylacetamide
CID 10872667
N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
CID 62907156
6-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine
CID 46926525

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine (CID 176893682) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine is Nc1nc(NCc2ccc3c(c2)OCO3)cc(-c2ccc3ccccc3c2)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine?
The InChIKey is VUWXSTLMTIJUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c23-22-25-18(17-7-6-15-3-1-2-4-16(15)10-17)11-21(26-22)24-12-14-5-8-19-20(9-14)28-13-27-19/h1-11H,12-13H2,(H3,23,24,25,26).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine has a molecular weight of 370.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 176893682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).