N-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine

C20H20Cl2N4O3 — CID 91111532

IUPACN-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
SMILESCOc1cc(N(c2ccncn2)c2cc(Cl)cc(Cl)c2CN)cc(OC)c1OC
InChIInChI=1S/C20H20Cl2N4O3/c1-27-17-8-13(9-18(28-2)20(17)29-3)26(19-4-5-24-11-25-19)16-7-12(21)6-15(22)14(16)10-23/h4-9,11H,10,23H2,1-3H3
InChIKeyZUCXHWIKYARKHA-UHFFFAOYSA-N
MW435.31 g/mol
LogP4.74
Rot. Bonds7

About N-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine

N-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine (PubChem CID 91111532) has the molecular formula C20H20Cl2N4O3 and a molecular weight of 435.31 g/mol. Its IUPAC name is N-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
PubChem CID91111532
Molecular FormulaC20H20Cl2N4O3
Molecular Weight435.31 g/mol
Exact Mass434.09
IUPAC NameN-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
SMILESCOc1cc(N(c2ccncn2)c2cc(Cl)cc(Cl)c2CN)cc(OC)c1OC
InChIInChI=1S/C20H20Cl2N4O3/c1-27-17-8-13(9-18(28-2)20(17)29-3)26(19-4-5-24-11-25-19)16-7-12(21)6-15(22)14(16)10-23/h4-9,11H,10,23H2,1-3H3
InChIKeyZUCXHWIKYARKHA-UHFFFAOYSA-N
XLogP4.74
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine?
The IUPAC name of N-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine (CID 91111532) is N-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine is COc1cc(N(c2ccncn2)c2cc(Cl)cc(Cl)c2CN)cc(OC)c1OC.
What is the InChIKey of N-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine?
The InChIKey is ZUCXHWIKYARKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3/c1-27-17-8-13(9-18(28-2)20(17)29-3)26(19-4-5-24-11-25-19)16-7-12(21)6-15(22)14(16)10-23/h4-9,11H,10,23H2,1-3H3.
What are the key properties of N-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine?
N-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine has a molecular weight of 435.31 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 91111532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).