4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine

C21H22N4O4 — CID 112863695

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(OCCNc2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1
InChIInChI=1S/C21H22N4O4/c1-26-16-3-5-17(6-4-16)27-9-8-22-20-13-21(24-14-23-20)25-15-2-7-18-19(12-15)29-11-10-28-18/h2-7,12-14H,8-11H2,1H3,(H2,22,23,24,25)
InChIKeyNQCPZPDDVWYKFW-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.49
Rot. Bonds8

About 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine (PubChem CID 112863695) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
PubChem CID112863695
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(OCCNc2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1
InChIInChI=1S/C21H22N4O4/c1-26-16-3-5-17(6-4-16)27-9-8-22-20-13-21(24-14-23-20)25-15-2-7-18-19(12-15)29-11-10-28-18/h2-7,12-14H,8-11H2,1H3,(H2,22,23,24,25)
InChIKeyNQCPZPDDVWYKFW-UHFFFAOYSA-N
XLogP3.49
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
CID 112860359
6-N-(2-methoxyethyl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
CID 53261247
6-N-[2-(4-methoxyphenoxy)ethyl]-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112855321
6-methoxy-N-[2-(4-methoxyphenoxy)ethyl]pyrimidin-4-amine
CID 82453533
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142541
4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112869604
4-N-butan-2-yl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,6-diamine
CID 112855607
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921360
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
CID 112911476
6-N-[2-(4-methoxyphenoxy)ethyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112863659
4-N-cyclopropyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,6-diamine
CID 112854840

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine (CID 112863695) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine is COc1ccc(OCCNc2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine?
The InChIKey is NQCPZPDDVWYKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-26-16-3-5-17(6-4-16)27-9-8-22-20-13-21(24-14-23-20)25-15-2-7-18-19(12-15)29-11-10-28-18/h2-7,12-14H,8-11H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine has a molecular weight of 394.43 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112863695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).