6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine

C16H20N4O2 — CID 112875985

IUPAC6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(Nc2ccc3c(c2)OCO3)cc(NC(C)(C)C)n1
InChIInChI=1S/C16H20N4O2/c1-10-17-14(8-15(18-10)20-16(2,3)4)19-11-5-6-12-13(7-11)22-9-21-12/h5-8H,9H2,1-4H3,(H2,17,18,19,20)
InChIKeyISTHBYOWGBPMQN-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.47
Rot. Bonds3

About 6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine

6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine (PubChem CID 112875985) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine
PubChem CID112875985
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(Nc2ccc3c(c2)OCO3)cc(NC(C)(C)C)n1
InChIInChI=1S/C16H20N4O2/c1-10-17-14(8-15(18-10)20-16(2,3)4)19-11-5-6-12-13(7-11)22-9-21-12/h5-8H,9H2,1-4H3,(H2,17,18,19,20)
InChIKeyISTHBYOWGBPMQN-UHFFFAOYSA-N
XLogP3.47
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,3-benzodioxol-5-yl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80759901
6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878661
4-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112869604
4-N-tert-butyl-2-methyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112875910
4-N-(1,3-benzodioxol-5-yl)-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
CID 112871457
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878306
4-N-tert-butyl-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112875932
6-N-(3-bromo-4-methylphenyl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine
CID 112875945
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878235
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112873104
4-N-(1,3-benzodioxol-5-yl)-2-cyclopropyl-6-N-methylpyrimidine-4,6-diamine
CID 80956811
4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193235

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine (CID 112875985) is 6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine is Cc1nc(Nc2ccc3c(c2)OCO3)cc(NC(C)(C)C)n1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine?
The InChIKey is ISTHBYOWGBPMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-10-17-14(8-15(18-10)20-16(2,3)4)19-11-5-6-12-13(7-11)22-9-21-12/h5-8H,9H2,1-4H3,(H2,17,18,19,20).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine has a molecular weight of 300.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112875985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).