N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine

C23H32N4O4 — CID 92597912

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCOc1ccc(CN(Cc2cnc(N3CCOCC3)nc2)C[C@@H]2CCCO2)cc1OC
InChIInChI=1S/C23H32N4O4/c1-28-21-6-5-18(12-22(21)29-2)15-26(17-20-4-3-9-31-20)16-19-13-24-23(25-14-19)27-7-10-30-11-8-27/h5-6,12-14,20H,3-4,7-11,15-17H2,1-2H3/t20-/m0/s1
InChIKeySKJDYEAUDVPPKX-FQEVSTJZSA-N
MW428.53 g/mol
LogP2.51
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine

N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine (PubChem CID 92597912) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
PubChem CID92597912
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCOc1ccc(CN(Cc2cnc(N3CCOCC3)nc2)C[C@@H]2CCCO2)cc1OC
InChIInChI=1S/C23H32N4O4/c1-28-21-6-5-18(12-22(21)29-2)15-26(17-20-4-3-9-31-20)16-19-13-24-23(25-14-19)27-7-10-30-11-8-27/h5-6,12-14,20H,3-4,7-11,15-17H2,1-2H3/t20-/m0/s1
InChIKeySKJDYEAUDVPPKX-FQEVSTJZSA-N
XLogP2.51
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine
CID 92597906
5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine
CID 16677248
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 43818563
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-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497332
N-[(2-methoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497416
N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51492860
1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46006945
5-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]pyrimidin-2-amine
CID 46962866
N-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 92595723
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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine (CID 92597912) is N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine is COc1ccc(CN(Cc2cnc(N3CCOCC3)nc2)C[C@@H]2CCCO2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The InChIKey is SKJDYEAUDVPPKX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-28-21-6-5-18(12-22(21)29-2)15-26(17-20-4-3-9-31-20)16-19-13-24-23(25-14-19)27-7-10-30-11-8-27/h5-6,12-14,20H,3-4,7-11,15-17H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine has a molecular weight of 428.53 g/mol, XLogP of 2.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine is sourced from PubChem (CID 92597912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).