2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine

C16H20N4O3 — CID 112911476

IUPAC2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
SMILESCOCCNc1cc(C)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H20N4O3/c1-11-9-15(17-5-6-21-2)20-16(18-11)19-12-3-4-13-14(10-12)23-8-7-22-13/h3-4,9-10H,5-8H2,1-2H3,(H2,17,18,19,20)
InChIKeyGCMQGETXNOGGOG-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.36
Rot. Bonds6

About 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112911476) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112911476
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
SMILESCOCCNc1cc(C)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H20N4O3/c1-11-9-15(17-5-6-21-2)20-16(18-11)19-12-3-4-13-14(10-12)23-8-7-22-13/h3-4,9-10H,5-8H2,1-2H3,(H2,17,18,19,20)
InChIKeyGCMQGETXNOGGOG-UHFFFAOYSA-N
XLogP2.36
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921360
2-N-(3,4-difluorophenyl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
CID 112911503
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943635
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934961
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 112907073
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907216
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930640
4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112869604
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112920002
N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931544
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932034
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930801

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine (CID 112911476) is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine is COCCNc1cc(C)nc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is GCMQGETXNOGGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11-9-15(17-5-6-21-2)20-16(18-11)19-12-3-4-13-14(10-12)23-8-7-22-13/h3-4,9-10H,5-8H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine?
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 316.36 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112911476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).