2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine

C16H20N4O2 — CID 46225983

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCc1cc(NC(C)C)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H20N4O2/c1-10(2)18-15-6-11(3)19-16(20-15)17-8-12-4-5-13-14(7-12)22-9-21-13/h4-7,10H,8-9H2,1-3H3,(H2,17,18,19,20)
InChIKeyXZGBLZHHEZHXHZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.95
Rot. Bonds5

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

2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 46225983) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID46225983
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCc1cc(NC(C)C)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H20N4O2/c1-10(2)18-15-6-11(3)19-16(20-15)17-8-12-4-5-13-14(7-12)22-9-21-13/h4-7,10H,8-9H2,1-3H3,(H2,17,18,19,20)
InChIKeyXZGBLZHHEZHXHZ-UHFFFAOYSA-N
XLogP2.95
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine (CID 46225983) is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine is Cc1cc(NC(C)C)nc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is XZGBLZHHEZHXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-10(2)18-15-6-11(3)19-16(20-15)17-8-12-4-5-13-14(7-12)22-9-21-13/h4-7,10H,8-9H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 300.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 46225983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).