2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen

C21H28N6O — CID 159162136

IUPAC2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen
SMILESCc1cc(Nc2cc(NC3CCOCC3)nc(-c3c(C)cccc3C)n2)n[nH]1.[H][H]
InChIInChI=1S/C21H26N6O.H2/c1-13-5-4-6-14(2)20(13)21-24-17(22-16-7-9-28-10-8-16)12-18(25-21)23-19-11-15(3)26-27-19;/h4-6,11-12,16H,7-10H2,1-3H3,(H3,22,23,24,25,26,27);1H
InChIKeyKKPRNPIEACSXIX-UHFFFAOYSA-N
MW380.50 g/mol
LogP4.37
Rot. Bonds5

About 2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen

2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen (PubChem CID 159162136) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen
PubChem CID159162136
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen
SMILESCc1cc(Nc2cc(NC3CCOCC3)nc(-c3c(C)cccc3C)n2)n[nH]1.[H][H]
InChIInChI=1S/C21H26N6O.H2/c1-13-5-4-6-14(2)20(13)21-24-17(22-16-7-9-28-10-8-16)12-18(25-21)23-19-11-15(3)26-27-19;/h4-6,11-12,16H,7-10H2,1-3H3,(H3,22,23,24,25,26,27);1H
InChIKeyKKPRNPIEACSXIX-UHFFFAOYSA-N
XLogP4.37
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen?
The IUPAC name of 2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen (CID 159162136) is 2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen?
The canonical SMILES for 2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen is Cc1cc(Nc2cc(NC3CCOCC3)nc(-c3c(C)cccc3C)n2)n[nH]1.[H][H].
What is the InChIKey of 2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen?
The InChIKey is KKPRNPIEACSXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.H2/c1-13-5-4-6-14(2)20(13)21-24-17(22-16-7-9-28-10-8-16)12-18(25-21)23-19-11-15(3)26-27-19;/h4-6,11-12,16H,7-10H2,1-3H3,(H3,22,23,24,25,26,27);1H.
What are the key properties of 2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen?
2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen has a molecular weight of 380.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen is sourced from PubChem (CID 159162136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).