N-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-4,6-bis(phenylmethoxy)pyrimidin-2-amine

C31H35N3O4 — CID 170337916

IUPACN-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-4,6-bis(phenylmethoxy)pyrimidin-2-amine
SMILESCOc1ccc(CNc2nc(OCc3ccccc3)c(CC(C)C)c(OCc3ccccc3)n2)c(OC)c1
InChIInChI=1S/C31H35N3O4/c1-22(2)17-27-29(37-20-23-11-7-5-8-12-23)33-31(34-30(27)38-21-24-13-9-6-10-14-24)32-19-25-15-16-26(35-3)18-28(25)36-4/h5-16,18,22H,17,19-21H2,1-4H3,(H,32,33,34)
InChIKeyZMKXNANXHRJKPE-UHFFFAOYSA-N
MW513.64 g/mol
LogP6.46
Rot. Bonds13

About N-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-4,6-bis(phenylmethoxy)pyrimidin-2-amine

N-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-4,6-bis(phenylmethoxy)pyrimidin-2-amine (PubChem CID 170337916) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-4,6-bis(phenylmethoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-4,6-bis(phenylmethoxy)pyrimidin-2-amine
PubChem CID170337916
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-4,6-bis(phenylmethoxy)pyrimidin-2-amine
SMILESCOc1ccc(CNc2nc(OCc3ccccc3)c(CC(C)C)c(OCc3ccccc3)n2)c(OC)c1
InChIInChI=1S/C31H35N3O4/c1-22(2)17-27-29(37-20-23-11-7-5-8-12-23)33-31(34-30(27)38-21-24-13-9-6-10-14-24)32-19-25-15-16-26(35-3)18-28(25)36-4/h5-16,18,22H,17,19-21H2,1-4H3,(H,32,33,34)
InChIKeyZMKXNANXHRJKPE-UHFFFAOYSA-N
XLogP6.46
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,4-dimethoxyphenyl)-N-phenylmethoxymethanamine
CID 82708945
(2-methoxy-4-phenylmethoxyphenyl)methylcarbamic acid
CID 68757706
2,4-dimethoxy-1-[3-[2-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyphenyl]propyl]benzene
CID 139826525
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxy-6-methylpyrimidin-2-amine
CID 115633925
1-ethyl-2-methoxy-4-phenylmethoxybenzene
CID 130330824
N-[(2-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801294
N-[(2,4-dimethoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17293467
2-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 107553954
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole
CID 57161878

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-4,6-bis(phenylmethoxy)pyrimidin-2-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-4,6-bis(phenylmethoxy)pyrimidin-2-amine (CID 170337916) is N-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-4,6-bis(phenylmethoxy)pyrimidin-2-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-4,6-bis(phenylmethoxy)pyrimidin-2-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-4,6-bis(phenylmethoxy)pyrimidin-2-amine is COc1ccc(CNc2nc(OCc3ccccc3)c(CC(C)C)c(OCc3ccccc3)n2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-4,6-bis(phenylmethoxy)pyrimidin-2-amine?
The InChIKey is ZMKXNANXHRJKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-22(2)17-27-29(37-20-23-11-7-5-8-12-23)33-31(34-30(27)38-21-24-13-9-6-10-14-24)32-19-25-15-16-26(35-3)18-28(25)36-4/h5-16,18,22H,17,19-21H2,1-4H3,(H,32,33,34).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-4,6-bis(phenylmethoxy)pyrimidin-2-amine?
N-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-4,6-bis(phenylmethoxy)pyrimidin-2-amine has a molecular weight of 513.64 g/mol, XLogP of 6.46, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-4,6-bis(phenylmethoxy)pyrimidin-2-amine is sourced from PubChem (CID 170337916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).