5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine

C12H19BrClN3O2 — CID 58891381

IUPAC5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine
SMILESCCOC(OCC)C(CC)Nc1nc(Cl)ncc1Br
InChIInChI=1S/C12H19BrClN3O2/c1-4-9(11(18-5-2)19-6-3)16-10-8(13)7-15-12(14)17-10/h7,9,11H,4-6H2,1-3H3,(H,15,16,17)
InChIKeyOMNPGKSMQAKPDG-UHFFFAOYSA-N
MW352.66 g/mol
LogP3.48
Rot. Bonds8

About 5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine

5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine (PubChem CID 58891381) has the molecular formula C12H19BrClN3O2 and a molecular weight of 352.66 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine
PubChem CID58891381
Molecular FormulaC12H19BrClN3O2
Molecular Weight352.66 g/mol
Exact Mass351.03
IUPAC Name5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine
SMILESCCOC(OCC)C(CC)Nc1nc(Cl)ncc1Br
InChIInChI=1S/C12H19BrClN3O2/c1-4-9(11(18-5-2)19-6-3)16-10-8(13)7-15-12(14)17-10/h7,9,11H,4-6H2,1-3H3,(H,15,16,17)
InChIKeyOMNPGKSMQAKPDG-UHFFFAOYSA-N
XLogP3.48
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.66
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine (CID 58891381) is 5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine is CCOC(OCC)C(CC)Nc1nc(Cl)ncc1Br.
What is the InChIKey of 5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine?
The InChIKey is OMNPGKSMQAKPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrClN3O2/c1-4-9(11(18-5-2)19-6-3)16-10-8(13)7-15-12(14)17-10/h7,9,11H,4-6H2,1-3H3,(H,15,16,17).
What are the key properties of 5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine?
5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine has a molecular weight of 352.66 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(1,1-diethoxybutan-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 58891381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).