6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine

C21H22N4O3 — CID 112860414

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
SMILESCC(C)Oc1ccccc1Nc1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C21H22N4O3/c1-14(2)28-17-6-4-3-5-16(17)25-21-10-20(23-12-24-21)22-11-15-7-8-18-19(9-15)27-13-26-18/h3-10,12,14H,11,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyOSBUTAXGHUIXIK-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.35
Rot. Bonds7

About 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine (PubChem CID 112860414) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
PubChem CID112860414
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
SMILESCC(C)Oc1ccccc1Nc1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C21H22N4O3/c1-14(2)28-17-6-4-3-5-16(17)25-21-10-20(23-12-24-21)22-11-15-7-8-18-19(9-15)27-13-26-18/h3-10,12,14H,11,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyOSBUTAXGHUIXIK-UHFFFAOYSA-N
XLogP4.35
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112951509
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112860419
6-N-[(2-methylphenyl)methyl]-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112858971
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine
CID 112860401
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112860391
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-methoxyphenyl)pyrimidine-4-carboxamide
CID 109349289
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-(2-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112892835
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918738
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
CID 112860441

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine (CID 112860414) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine is CC(C)Oc1ccccc1Nc1cc(NCc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is OSBUTAXGHUIXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14(2)28-17-6-4-3-5-16(17)25-21-10-20(23-12-24-21)22-11-15-7-8-18-19(9-15)27-13-26-18/h3-10,12,14H,11,13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 378.43 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112860414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).