2-N-methyl-2-N-(2-pyridin-4-ylethyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C21H25N5O3 — CID 112895803

IUPAC2-N-methyl-2-N-(2-pyridin-4-ylethyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ccnc(N(C)CCc3ccncc3)n2)cc(OC)c1OC
InChIInChI=1S/C21H25N5O3/c1-26(12-8-15-5-9-22-10-6-15)21-23-11-7-19(25-21)24-16-13-17(27-2)20(29-4)18(14-16)28-3/h5-7,9-11,13-14H,8,12H2,1-4H3,(H,23,24,25)
InChIKeyMNNOWINTJIMRRO-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.32
Rot. Bonds9

About 2-N-methyl-2-N-(2-pyridin-4-ylethyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

2-N-methyl-2-N-(2-pyridin-4-ylethyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 112895803) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-N-methyl-2-N-(2-pyridin-4-ylethyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(2-pyridin-4-ylethyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID112895803
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-N-methyl-2-N-(2-pyridin-4-ylethyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ccnc(N(C)CCc3ccncc3)n2)cc(OC)c1OC
InChIInChI=1S/C21H25N5O3/c1-26(12-8-15-5-9-22-10-6-15)21-23-11-7-19(25-21)24-16-13-17(27-2)20(29-4)18(14-16)28-3/h5-7,9-11,13-14H,8,12H2,1-4H3,(H,23,24,25)
InChIKeyMNNOWINTJIMRRO-UHFFFAOYSA-N
XLogP3.32
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(3,4-dimethoxyphenyl)-2-N-methyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112895775
5-N-(3,4-dimethoxyphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954768
4-N-[2-(4-methoxyphenyl)ethyl]-2-N-methyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112895350
4-N-(2,4-dichlorophenyl)-2-N-methyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112895807
4-N-cyclopropyl-2-N-methyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112882249
4-N-benzyl-2-N-methyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112889417
6-N-(4-methoxyphenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861859
5-N-(2,4-dimethoxyphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954767
4-N-(4-bromophenyl)-2-N,6-dimethyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112921635
4-N-(furan-2-ylmethyl)-2-N-methyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112889124
N-(pyridin-4-ylmethyl)-2-(3,4,5-trimethoxyanilino)pyridine-4-carboxamide
CID 109172063
2-N-(2,5-dimethoxyphenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112895655

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(2-pyridin-4-ylethyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-methyl-2-N-(2-pyridin-4-ylethyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 112895803) is 2-N-methyl-2-N-(2-pyridin-4-ylethyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(2-pyridin-4-ylethyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-methyl-2-N-(2-pyridin-4-ylethyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2ccnc(N(C)CCc3ccncc3)n2)cc(OC)c1OC.
What is the InChIKey of 2-N-methyl-2-N-(2-pyridin-4-ylethyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is MNNOWINTJIMRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-26(12-8-15-5-9-22-10-6-15)21-23-11-7-19(25-21)24-16-13-17(27-2)20(29-4)18(14-16)28-3/h5-7,9-11,13-14H,8,12H2,1-4H3,(H,23,24,25).
What are the key properties of 2-N-methyl-2-N-(2-pyridin-4-ylethyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
2-N-methyl-2-N-(2-pyridin-4-ylethyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 395.46 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(2-pyridin-4-ylethyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112895803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).