2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine

C21H23N5O2 — CID 112918854

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(N(C)C)cc2)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H23N5O2/c1-14-10-20(24-16-5-7-17(8-6-16)26(2)3)25-21(23-14)22-12-15-4-9-18-19(11-15)28-13-27-18/h4-11H,12-13H2,1-3H3,(H2,22,23,24,25)
InChIKeyAXRSDURVJAMLMS-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.94
Rot. Bonds6

About 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112918854) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112918854
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(N(C)C)cc2)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H23N5O2/c1-14-10-20(24-16-5-7-17(8-6-16)26(2)3)25-21(23-14)22-12-15-4-9-18-19(11-15)28-13-27-18/h4-11H,12-13H2,1-3H3,(H2,22,23,24,25)
InChIKeyAXRSDURVJAMLMS-UHFFFAOYSA-N
XLogP3.94
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
CID 112860429
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine
CID 112918790
4-N-[4-(dimethylamino)phenyl]-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 80788974
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918816
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112918769
2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112918817
2-N,4-N-bis[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112931685
2-[[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918861
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine
CID 112937087
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112920002
2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112916618
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 115626945

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine (CID 112918854) is 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2ccc(N(C)C)cc2)nc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is AXRSDURVJAMLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-14-10-20(24-16-5-7-17(8-6-16)26(2)3)25-21(23-14)22-12-15-4-9-18-19(11-15)28-13-27-18/h4-11H,12-13H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 377.45 g/mol, XLogP of 3.94, 6 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-ylmethyl)-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112918854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).