6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine

C21H22N4O4 — CID 112860350

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1OC
InChIInChI=1S/C21H22N4O4/c1-26-16-5-3-14(7-18(16)27-2)10-22-20-9-21(25-12-24-20)23-11-15-4-6-17-19(8-15)29-13-28-17/h3-9,12H,10-11,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyLBUQJPOXXUJNPG-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.45
Rot. Bonds8

About 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine (PubChem CID 112860350) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
PubChem CID112860350
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1OC
InChIInChI=1S/C21H22N4O4/c1-26-16-5-3-14(7-18(16)27-2)10-22-20-9-21(25-12-24-20)23-11-15-4-6-17-19(8-15)29-13-28-17/h3-9,12H,10-11,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyLBUQJPOXXUJNPG-UHFFFAOYSA-N
XLogP3.45
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
CID 112860359
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859178
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031
6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[(2-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112858911
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-methoxyphenyl)pyrimidine-4-carboxamide
CID 109349289
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859045
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine
CID 112856206
6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(furan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112858581
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
CID 112860429
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112860414
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 2997355

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine (CID 112860350) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine is COc1ccc(CNc2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1OC.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine?
The InChIKey is LBUQJPOXXUJNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-26-16-5-3-14(7-18(16)27-2)10-22-20-9-21(25-12-24-20)23-11-15-4-6-17-19(8-15)29-13-28-17/h3-9,12H,10-11,13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine has a molecular weight of 394.43 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112860350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).