N-(5-bromo-3-pyridinyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine

C12H12BrClN4O — CID 114222602

IUPACN-(5-bromo-3-pyridinyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine
SMILESCCOCc1nc(Cl)cc(Nc2cncc(Br)c2)n1
InChIInChI=1S/C12H12BrClN4O/c1-2-19-7-12-17-10(14)4-11(18-12)16-9-3-8(13)5-15-6-9/h3-6H,2,7H2,1H3,(H,16,17,18)
InChIKeyVBSWSKLVCWAYES-UHFFFAOYSA-N
MW343.61 g/mol
LogP3.57
Rot. Bonds5

About N-(5-bromo-3-pyridinyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine

N-(5-bromo-3-pyridinyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine (PubChem CID 114222602) has the molecular formula C12H12BrClN4O and a molecular weight of 343.61 g/mol. Its IUPAC name is N-(5-bromo-3-pyridinyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-bromo-3-pyridinyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine
PubChem CID114222602
Molecular FormulaC12H12BrClN4O
Molecular Weight343.61 g/mol
Exact Mass341.99
IUPAC NameN-(5-bromo-3-pyridinyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine
SMILESCCOCc1nc(Cl)cc(Nc2cncc(Br)c2)n1
InChIInChI=1S/C12H12BrClN4O/c1-2-19-7-12-17-10(14)4-11(18-12)16-9-3-8(13)5-15-6-9/h3-6H,2,7H2,1H3,(H,16,17,18)
InChIKeyVBSWSKLVCWAYES-UHFFFAOYSA-N
XLogP3.57
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-pyridinyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine?
The IUPAC name of N-(5-bromo-3-pyridinyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine (CID 114222602) is N-(5-bromo-3-pyridinyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(5-bromo-3-pyridinyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine?
The canonical SMILES for N-(5-bromo-3-pyridinyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine is CCOCc1nc(Cl)cc(Nc2cncc(Br)c2)n1.
What is the InChIKey of N-(5-bromo-3-pyridinyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine?
The InChIKey is VBSWSKLVCWAYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4O/c1-2-19-7-12-17-10(14)4-11(18-12)16-9-3-8(13)5-15-6-9/h3-6H,2,7H2,1H3,(H,16,17,18).
What are the key properties of N-(5-bromo-3-pyridinyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine?
N-(5-bromo-3-pyridinyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine has a molecular weight of 343.61 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-pyridinyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 114222602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).