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

C15H18N4O3 — CID 112869604

IUPAC4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
SMILESCOCCNc1cc(Nc2ccc3c(c2)OCO3)nc(C)n1
InChIInChI=1S/C15H18N4O3/c1-10-17-14(16-5-6-20-2)8-15(18-10)19-11-3-4-12-13(7-11)22-9-21-12/h3-4,7-8H,5-6,9H2,1-2H3,(H2,16,17,18,19)
InChIKeyMJDNEBYBPWUDSR-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.32
Rot. Bonds6

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

4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine (PubChem CID 112869604) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
PubChem CID112869604
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
SMILESCOCCNc1cc(Nc2ccc3c(c2)OCO3)nc(C)n1
InChIInChI=1S/C15H18N4O3/c1-10-17-14(16-5-6-20-2)8-15(18-10)19-11-3-4-12-13(7-11)22-9-21-12/h3-4,7-8H,5-6,9H2,1-2H3,(H2,16,17,18,19)
InChIKeyMJDNEBYBPWUDSR-UHFFFAOYSA-N
XLogP2.32
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.32
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

4-N-(1,3-benzodioxol-5-yl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80759901
6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878661
6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine
CID 112875985
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934961
4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112869563
6-N-(2-methoxyethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112869526
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-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
CID 112871457
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878306
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878235
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112873104
6-N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112873049

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine (CID 112869604) is 4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine is COCCNc1cc(Nc2ccc3c(c2)OCO3)nc(C)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine?
The InChIKey is MJDNEBYBPWUDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-10-17-14(16-5-6-20-2)8-15(18-10)19-11-3-4-12-13(7-11)22-9-21-12/h3-4,7-8H,5-6,9H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine?
4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine has a molecular weight of 302.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112869604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).