2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine

C20H20N4O3 — CID 112934961

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
SMILESCOCCNc1cc(-c2ccccc2)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H20N4O3/c1-25-10-9-21-19-12-16(14-5-3-2-4-6-14)23-20(24-19)22-15-7-8-17-18(11-15)27-13-26-17/h2-8,11-12H,9-10,13H2,1H3,(H2,21,22,23,24)
InChIKeyHEFLMKYBSFVBNK-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.67
Rot. Bonds7

About 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 112934961) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID112934961
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
SMILESCOCCNc1cc(-c2ccccc2)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H20N4O3/c1-25-10-9-21-19-12-16(14-5-3-2-4-6-14)23-20(24-19)22-15-7-8-17-18(11-15)27-13-26-17/h2-8,11-12H,9-10,13H2,1H3,(H2,21,22,23,24)
InChIKeyHEFLMKYBSFVBNK-UHFFFAOYSA-N
XLogP3.67
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.67
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-(4-bromophenyl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934933
2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
CID 112933059
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
CID 112911476
4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112869604
2-N-(4-ethoxyphenyl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934938
4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
CID 112936235
2-N-(4-tert-butylphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935198
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932761
4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine
CID 112933971
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine
CID 112937087
4-N-(2-methoxyethyl)-6-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932787
2-N-(3-chlorophenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935202

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine (CID 112934961) is 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine is COCCNc1cc(-c2ccccc2)nc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is HEFLMKYBSFVBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-25-10-9-21-19-12-16(14-5-3-2-4-6-14)23-20(24-19)22-15-7-8-17-18(11-15)27-13-26-17/h2-8,11-12H,9-10,13H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 364.41 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112934961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).