4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine

C18H15N5O4 — CID 22542016

IUPAC4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc3c(c2)OCO3)ncnc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15N5O4/c19-16-17(22-10-1-3-12-14(5-10)26-8-24-12)20-7-21-18(16)23-11-2-4-13-15(6-11)27-9-25-13/h1-7H,8-9,19H2,(H2,20,21,22,23)
InChIKeyCKYXAPKKYALEDY-UHFFFAOYSA-N
MW365.35 g/mol
LogP3.00
Rot. Bonds4

About 4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine

4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine (PubChem CID 22542016) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is 4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
PubChem CID22542016
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC Name4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc3c(c2)OCO3)ncnc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15N5O4/c19-16-17(22-10-1-3-12-14(5-10)26-8-24-12)20-7-21-18(16)23-11-2-4-13-15(6-11)27-9-25-13/h1-7H,8-9,19H2,(H2,20,21,22,23)
InChIKeyCKYXAPKKYALEDY-UHFFFAOYSA-N
XLogP3.00
TPSA112.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542206
6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine
CID 22542049
4-N-(1,3-benzodioxol-5-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 22542184
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine
CID 22540413
4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542150
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22542025
6-N-(1,3-benzodioxol-5-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542032
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
CID 19135035
4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine
CID 80759767
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541790
4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine
CID 22542231
4-N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 22542124

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine (CID 22542016) is 4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine is Nc1c(Nc2ccc3c(c2)OCO3)ncnc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine?
The InChIKey is CKYXAPKKYALEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4/c19-16-17(22-10-1-3-12-14(5-10)26-8-24-12)20-7-21-18(16)23-11-2-4-13-15(6-11)27-9-25-13/h1-7H,8-9,19H2,(H2,20,21,22,23).
What are the key properties of 4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine?
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine has a molecular weight of 365.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22542016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).