N-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine

C22H26N4O — CID 137372154

IUPACN-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine
SMILESCCNc1nccc(-c2cccc(O[C@@H](CCNC)c3ccccc3)c2)n1
InChIInChI=1S/C22H26N4O/c1-3-24-22-25-15-12-20(26-22)18-10-7-11-19(16-18)27-21(13-14-23-2)17-8-5-4-6-9-17/h4-12,15-16,21,23H,3,13-14H2,1-2H3,(H,24,25,26)/t21-/m0/s1
InChIKeyAKMZINBXBCHBFM-NRFANRHFSA-N
MW362.48 g/mol
LogP4.30
Rot. Bonds9

About N-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine

N-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine (PubChem CID 137372154) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is N-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine
PubChem CID137372154
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC NameN-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine
SMILESCCNc1nccc(-c2cccc(O[C@@H](CCNC)c3ccccc3)c2)n1
InChIInChI=1S/C22H26N4O/c1-3-24-22-25-15-12-20(26-22)18-10-7-11-19(16-18)27-21(13-14-23-2)17-8-5-4-6-9-17/h4-12,15-16,21,23H,3,13-14H2,1-2H3,(H,24,25,26)/t21-/m0/s1
InChIKeyAKMZINBXBCHBFM-NRFANRHFSA-N
XLogP4.30
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine?
The IUPAC name of N-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine (CID 137372154) is N-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine?
The canonical SMILES for N-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine is CCNc1nccc(-c2cccc(O[C@@H](CCNC)c3ccccc3)c2)n1.
What is the InChIKey of N-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine?
The InChIKey is AKMZINBXBCHBFM-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N4O/c1-3-24-22-25-15-12-20(26-22)18-10-7-11-19(16-18)27-21(13-14-23-2)17-8-5-4-6-9-17/h4-12,15-16,21,23H,3,13-14H2,1-2H3,(H,24,25,26)/t21-/m0/s1.
What are the key properties of N-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine?
N-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine has a molecular weight of 362.48 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 137372154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).