N-[(3,4-dimethoxyphenyl)methyl]-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine

C21H23N5O3 — CID 46960849

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine
SMILESCOc1ccc(CNc2ncc(-c3cnccn3)c(C3CCCO3)n2)cc1OC
InChIInChI=1S/C21H23N5O3/c1-27-17-6-5-14(10-19(17)28-2)11-24-21-25-12-15(16-13-22-7-8-23-16)20(26-21)18-4-3-9-29-18/h5-8,10,12-13,18H,3-4,9,11H2,1-2H3,(H,24,25,26)
InChIKeyXJLDORWGOGAABV-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.41
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine

N-[(3,4-dimethoxyphenyl)methyl]-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine (PubChem CID 46960849) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine
PubChem CID46960849
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine
SMILESCOc1ccc(CNc2ncc(-c3cnccn3)c(C3CCCO3)n2)cc1OC
InChIInChI=1S/C21H23N5O3/c1-27-17-6-5-14(10-19(17)28-2)11-24-21-25-12-15(16-13-22-7-8-23-16)20(26-21)18-4-3-9-29-18/h5-8,10,12-13,18H,3-4,9,11H2,1-2H3,(H,24,25,26)
InChIKeyXJLDORWGOGAABV-UHFFFAOYSA-N
XLogP3.41
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methoxyethyl)-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine
CID 46953409
N-(3-ethoxypropyl)-4-[(2R)-oxolan-2-yl]-5-pyrazin-2-ylpyrimidin-2-amine
CID 92593074
2-[(3,4-dimethoxyphenyl)methylamino]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109300914
4-[(2S)-oxolan-2-yl]-5-pyridin-4-yl-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 51589156
N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrazine-2-carboxamide
CID 94025634
5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine
CID 16677248
1-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 54849396
N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 2446536
N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163453
6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 177395359
N-[(3,4-dimethoxyphenyl)methyl]oxan-3-amine
CID 63360173
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]pyridin-3-amine
CID 152616446

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine (CID 46960849) is N-[(3,4-dimethoxyphenyl)methyl]-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine is COc1ccc(CNc2ncc(-c3cnccn3)c(C3CCCO3)n2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine?
The InChIKey is XJLDORWGOGAABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-27-17-6-5-14(10-19(17)28-2)11-24-21-25-12-15(16-13-22-7-8-23-16)20(26-21)18-4-3-9-29-18/h5-8,10,12-13,18H,3-4,9,11H2,1-2H3,(H,24,25,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine?
N-[(3,4-dimethoxyphenyl)methyl]-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine has a molecular weight of 393.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-(oxolan-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine is sourced from PubChem (CID 46960849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).