4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine

C21H29N5 — CID 19140777

IUPAC4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
SMILESCN(c1ccccc1)c1ncnc(N2CC3(C)CC2CC(C)(C)C3)c1N
InChIInChI=1S/C21H29N5/c1-20(2)10-16-11-21(3,12-20)13-26(16)19-17(22)18(23-14-24-19)25(4)15-8-6-5-7-9-15/h5-9,14,16H,10-13,22H2,1-4H3
InChIKeyFHFIKGSMDOWPBH-UHFFFAOYSA-N
MW351.50 g/mol
LogP4.23
Rot. Bonds3

About 4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine

4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine (PubChem CID 19140777) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
PubChem CID19140777
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
SMILESCN(c1ccccc1)c1ncnc(N2CC3(C)CC2CC(C)(C)C3)c1N
InChIInChI=1S/C21H29N5/c1-20(2)10-16-11-21(3,12-20)13-26(16)19-17(22)18(23-14-24-19)25(4)15-8-6-5-7-9-15/h5-9,14,16H,10-13,22H2,1-4H3
InChIKeyFHFIKGSMDOWPBH-UHFFFAOYSA-N
XLogP4.23
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine (CID 19140777) is 4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine is CN(c1ccccc1)c1ncnc(N2CC3(C)CC2CC(C)(C)C3)c1N.
What is the InChIKey of 4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?
The InChIKey is FHFIKGSMDOWPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-20(2)10-16-11-21(3,12-20)13-26(16)19-17(22)18(23-14-24-19)25(4)15-8-6-5-7-9-15/h5-9,14,16H,10-13,22H2,1-4H3.
What are the key properties of 4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?
4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine has a molecular weight of 351.50 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-phenyl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19140777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).