6-[(2S)-1-benzylazetidin-2-yl]-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine

C18H24N4O — CID 95847281

IUPAC6-[(2S)-1-benzylazetidin-2-yl]-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine
SMILESCOCCNc1cc([C@@H]2CCN2Cc2ccccc2)nc(C)n1
InChIInChI=1S/C18H24N4O/c1-14-20-16(12-18(21-14)19-9-11-23-2)17-8-10-22(17)13-15-6-4-3-5-7-15/h3-7,12,17H,8-11,13H2,1-2H3,(H,19,20,21)/t17-/m0/s1
InChIKeyOTRUMVZSCGJOSB-KRWDZBQOSA-N
MW312.42 g/mol
LogP2.79
Rot. Bonds7

About 6-[(2S)-1-benzylazetidin-2-yl]-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine

6-[(2S)-1-benzylazetidin-2-yl]-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine (PubChem CID 95847281) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 6-[(2S)-1-benzylazetidin-2-yl]-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(2S)-1-benzylazetidin-2-yl]-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine
PubChem CID95847281
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name6-[(2S)-1-benzylazetidin-2-yl]-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine
SMILESCOCCNc1cc([C@@H]2CCN2Cc2ccccc2)nc(C)n1
InChIInChI=1S/C18H24N4O/c1-14-20-16(12-18(21-14)19-9-11-23-2)17-8-10-22(17)13-15-6-4-3-5-7-15/h3-7,12,17H,8-11,13H2,1-2H3,(H,19,20,21)/t17-/m0/s1
InChIKeyOTRUMVZSCGJOSB-KRWDZBQOSA-N
XLogP2.79
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-2-methyl-6-[(2R)-1-[(4-methylphenyl)methyl]azetidin-2-yl]pyrimidin-4-amine
CID 95847329
4-N-cyclopropyl-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112867448
4-N-(2-methoxyethyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112869509
2-[4-[[(2R)-2-[6-(ethylamino)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 124954262
6-[(2S)-1-[(4-methoxyphenyl)methyl]azetidin-2-yl]-2-methylpyrimidin-4-amine
CID 95847401
N-[6-[(2S)-1-benzylpyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-1,3,4-thiadiazol-2-amine
CID 95820339
6-N-(2-methoxyethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112869526
2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-6-methylpyrimidin-4-amine
CID 112911357
N-(2-methoxyethyl)-2-methyl-6-piperidin-3-ylpyrimidin-4-amine
CID 175657002
N-(2-methoxyethyl)-2-methyl-6-(4-methylmorpholin-2-yl)pyrimidin-4-amine
CID 110271353
3-[6-(1-benzylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoic acid
CID 132764003
6-[(2R)-1-(2-methoxyethyl)azetidin-2-yl]-2-methylpyrimidin-4-amine
CID 95847238

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-1-benzylazetidin-2-yl]-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine?
The IUPAC name of 6-[(2S)-1-benzylazetidin-2-yl]-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine (CID 95847281) is 6-[(2S)-1-benzylazetidin-2-yl]-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[(2S)-1-benzylazetidin-2-yl]-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-[(2S)-1-benzylazetidin-2-yl]-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine is COCCNc1cc([C@@H]2CCN2Cc2ccccc2)nc(C)n1.
What is the InChIKey of 6-[(2S)-1-benzylazetidin-2-yl]-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine?
The InChIKey is OTRUMVZSCGJOSB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24N4O/c1-14-20-16(12-18(21-14)19-9-11-23-2)17-8-10-22(17)13-15-6-4-3-5-7-15/h3-7,12,17H,8-11,13H2,1-2H3,(H,19,20,21)/t17-/m0/s1.
What are the key properties of 6-[(2S)-1-benzylazetidin-2-yl]-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine?
6-[(2S)-1-benzylazetidin-2-yl]-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine has a molecular weight of 312.42 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-1-benzylazetidin-2-yl]-N-(2-methoxyethyl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 95847281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).