6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine

C21H21ClN6O — CID 95833328

IUPAC6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine
SMILESCc1nc(Cn2nnc3ccccc32)cc(N[C@@H](C)COc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN6O/c1-14(13-29-18-9-7-16(22)8-10-18)23-21-11-17(24-15(2)25-21)12-28-20-6-4-3-5-19(20)26-27-28/h3-11,14H,12-13H2,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKeyJCMUBVSNNKKFQP-AWEZNQCLSA-N
MW408.89 g/mol
LogP4.11
Rot. Bonds7

About 6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine

6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine (PubChem CID 95833328) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is 6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine
PubChem CID95833328
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine
SMILESCc1nc(Cn2nnc3ccccc32)cc(N[C@@H](C)COc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN6O/c1-14(13-29-18-9-7-16(22)8-10-18)23-21-11-17(24-15(2)25-21)12-28-20-6-4-3-5-19(20)26-27-28/h3-11,14H,12-13H2,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKeyJCMUBVSNNKKFQP-AWEZNQCLSA-N
XLogP4.11
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine (CID 95833328) is 6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine is Cc1nc(Cn2nnc3ccccc32)cc(N[C@@H](C)COc2ccc(Cl)cc2)n1.
What is the InChIKey of 6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine?
The InChIKey is JCMUBVSNNKKFQP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClN6O/c1-14(13-29-18-9-7-16(22)8-10-18)23-21-11-17(24-15(2)25-21)12-28-20-6-4-3-5-19(20)26-27-28/h3-11,14H,12-13H2,1-2H3,(H,23,24,25)/t14-/m0/s1.
What are the key properties of 6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine?
6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine has a molecular weight of 408.89 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzotriazol-1-ylmethyl)-N-[(2S)-1-(4-chlorophenoxy)propan-2-yl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 95833328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).