4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine

C22H24N4O2 — CID 112924464

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc3c(c2)OCCO3)nc(NCCCc2ccccc2)n1
InChIInChI=1S/C22H24N4O2/c1-16-14-21(25-18-9-10-19-20(15-18)28-13-12-27-19)26-22(24-16)23-11-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10,14-15H,5,8,11-13H2,1H3,(H2,23,24,25,26)
InChIKeyPRNPOHIQGRXTDE-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.34
Rot. Bonds7

About 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine (PubChem CID 112924464) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
PubChem CID112924464
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc3c(c2)OCCO3)nc(NCCCc2ccccc2)n1
InChIInChI=1S/C22H24N4O2/c1-16-14-21(25-18-9-10-19-20(15-18)28-13-12-27-19)26-22(24-16)23-11-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10,14-15H,5,8,11-13H2,1H3,(H2,23,24,25,26)
InChIKeyPRNPOHIQGRXTDE-UHFFFAOYSA-N
XLogP4.34
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 112907073
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958630
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-2,4-diamine
CID 112926544
6-methyl-4-N-(3-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112924413
4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112924421
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112920002
6-methyl-4-N-phenyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920202
6-methyl-4-N-(2-phenylethyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112920056
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930640
methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112924455
6-methyl-4-N-pentyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112924404

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine (CID 112924464) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ccc3c(c2)OCCO3)nc(NCCCc2ccccc2)n1.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The InChIKey is PRNPOHIQGRXTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-16-14-21(25-18-9-10-19-20(15-18)28-13-12-27-19)26-22(24-16)23-11-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10,14-15H,5,8,11-13H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine has a molecular weight of 376.46 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112924464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).