N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine

C23H32N4O3 — CID 92597906

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine
SMILESCOc1ccc(CN(Cc2ccnc(N3CCCC3)n2)C[C@H]2CCCO2)cc1OC
InChIInChI=1S/C23H32N4O3/c1-28-21-8-7-18(14-22(21)29-2)15-26(17-20-6-5-13-30-20)16-19-9-10-24-23(25-19)27-11-3-4-12-27/h7-10,14,20H,3-6,11-13,15-17H2,1-2H3/t20-/m1/s1
InChIKeyNYTGRDZQCYAVKX-HXUWFJFHSA-N
MW412.53 g/mol
LogP3.28
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine

N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine (PubChem CID 92597906) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine
PubChem CID92597906
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine
SMILESCOc1ccc(CN(Cc2ccnc(N3CCCC3)n2)C[C@H]2CCCO2)cc1OC
InChIInChI=1S/C23H32N4O3/c1-28-21-8-7-18(14-22(21)29-2)15-26(17-20-6-5-13-30-20)16-19-9-10-24-23(25-19)27-11-3-4-12-27/h7-10,14,20H,3-6,11-13,15-17H2,1-2H3/t20-/m1/s1
InChIKeyNYTGRDZQCYAVKX-HXUWFJFHSA-N
XLogP3.28
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670358
N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 92597912
N-[(2-methoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497416
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 43818563
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(2-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine
CID 171672195
5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine
CID 16677248
N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51492860
2-methoxy-5-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 43818704
2-methoxy-5-[[[(2R)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)amino]methyl]benzoic acid
CID 99946914
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-methoxyaniline
CID 61433743
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 43818512
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 92603512

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine (CID 92597906) is N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine is COc1ccc(CN(Cc2ccnc(N3CCCC3)n2)C[C@H]2CCCO2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine?
The InChIKey is NYTGRDZQCYAVKX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-28-21-8-7-18(14-22(21)29-2)15-26(17-20-6-5-13-30-20)16-19-9-10-24-23(25-19)27-11-3-4-12-27/h7-10,14,20H,3-6,11-13,15-17H2,1-2H3/t20-/m1/s1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine?
N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine has a molecular weight of 412.53 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine is sourced from PubChem (CID 92597906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).