2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine

C17H23N5O2 — CID 112887597

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
SMILESCN(C)CCCNc1ccnc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H23N5O2/c1-22(2)9-3-7-18-16-6-8-19-17(21-16)20-11-13-4-5-14-15(10-13)24-12-23-14/h4-6,8,10H,3,7,9,11-12H2,1-2H3,(H2,18,19,20,21)
InChIKeyBPDJDTXUXAZSFU-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.18
Rot. Bonds8

About 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine (PubChem CID 112887597) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
PubChem CID112887597
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
SMILESCN(C)CCCNc1ccnc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H23N5O2/c1-22(2)9-3-7-18-16-6-8-19-17(21-16)20-11-13-4-5-14-15(10-13)24-12-23-14/h4-6,8,10H,3,7,9,11-12H2,1-2H3,(H2,18,19,20,21)
InChIKeyBPDJDTXUXAZSFU-UHFFFAOYSA-N
XLogP2.18
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.18
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

3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945434
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886197
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
4-N-[3-(dimethylamino)propyl]-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112887588
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112887623
4-N-[3-(dimethylamino)propyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112887601
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889857
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112892693
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 166627552
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112892815
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112892685
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112892835

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine (CID 112887597) is 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine is CN(C)CCCNc1ccnc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?
The InChIKey is BPDJDTXUXAZSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-22(2)9-3-7-18-16-6-8-19-17(21-16)20-11-13-4-5-14-15(10-13)24-12-23-14/h4-6,8,10H,3,7,9,11-12H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine has a molecular weight of 329.40 g/mol, XLogP of 2.18, 8 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-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112887597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).